7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C98H108ClF4N27O5 — CID 163761482

IUPAC7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCCn1c(-c2ccc3[nH]c4ncnc(NC5CCC(N6CCOCC6)CC5)c4c3c2)n[nH]c1=O.Fc1cncc(-c2cc3c(cc2Cl)[nH]c2ncnc(NC4CCC(N5CCOCC5)CC4)c23)c1.Fc1cncc(-c2cc3c(cc2F)[nH]c2ncnc(NC4CCC(N5CCOCC5)CC4)c23)c1.Fc1cncc(-c2ccc3[nH]c4ncnc(NC5CCC(N6CCOCC6)CC5)c4c3n2)c1
InChIInChI=1S/C25H26ClFN6O.C25H26F2N6O.C24H26FN7O.C24H30N8O2/c26-21-11-22-20(10-19(21)15-9-16(27)13-28-12-15)23-24(29-14-30-25(23)32-22)31-17-1-3-18(4-2-17)33-5-7-34-8-6-33;26-16-9-15(12-28-13-16)19-10-20-22(11-21(19)27)32-25-23(20)24(29-14-30-25)31-17-1-3-18(4-2-17)33-5-7-34-8-6-33;25-16-11-15(12-26-13-16)19-5-6-20-22(30-19)21-23(27-14-28-24(21)31-20)29-17-1-3-18(4-2-17)32-7-9-33-10-8-32;1-2-32-23(29-30-24(32)33)15-3-8-19-18(13-15)20-21(25-14-26-22(20)28-19)27-16-4-6-17(7-5-16)31-9-11-34-12-10-31/h2*9-14,17-18H,1-8H2,(H2,29,30,31,32);5-6,11-14,17-18H,1-4,7-10H2,(H2,27,28,29,31);3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,30,33)(H2,25,26,27,28)
InChIKeyLYOBJGJNIBRWKI-UHFFFAOYSA-N
MW1855.57 g/mol
LogP16.03
Rot. Bonds17

About 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 163761482) has the molecular formula C98H108ClF4N27O5 and a molecular weight of 1855.57 g/mol. Its IUPAC name is 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID163761482
Molecular FormulaC98H108ClF4N27O5
Molecular Weight1855.57 g/mol
Exact Mass1853.87
IUPAC Name7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCCn1c(-c2ccc3[nH]c4ncnc(NC5CCC(N6CCOCC6)CC5)c4c3c2)n[nH]c1=O.Fc1cncc(-c2cc3c(cc2Cl)[nH]c2ncnc(NC4CCC(N5CCOCC5)CC4)c23)c1.Fc1cncc(-c2cc3c(cc2F)[nH]c2ncnc(NC4CCC(N5CCOCC5)CC4)c23)c1.Fc1cncc(-c2ccc3[nH]c4ncnc(NC5CCC(N6CCOCC6)CC5)c4c3n2)c1
InChIInChI=1S/C25H26ClFN6O.C25H26F2N6O.C24H26FN7O.C24H30N8O2/c26-21-11-22-20(10-19(21)15-9-16(27)13-28-12-15)23-24(29-14-30-25(23)32-22)31-17-1-3-18(4-2-17)33-5-7-34-8-6-33;26-16-9-15(12-28-13-16)19-10-20-22(11-21(19)27)32-25-23(20)24(29-14-30-25)31-17-1-3-18(4-2-17)33-5-7-34-8-6-33;25-16-11-15(12-26-13-16)19-5-6-20-22(30-19)21-23(27-14-28-24(21)31-20)29-17-1-3-18(4-2-17)32-7-9-33-10-8-32;1-2-32-23(29-30-24(32)33)15-3-8-19-18(13-15)20-21(25-14-26-22(20)28-19)27-16-4-6-17(7-5-16)31-9-11-34-12-10-31/h2*9-14,17-18H,1-8H2,(H2,29,30,31,32);5-6,11-14,17-18H,1-4,7-10H2,(H2,27,28,29,31);3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,30,33)(H2,25,26,27,28)
InChIKeyLYOBJGJNIBRWKI-UHFFFAOYSA-N
XLogP16.03
TPSA366.52 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001855.57
LogP ≤ 516.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 163761482) is 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is CCn1c(-c2ccc3[nH]c4ncnc(NC5CCC(N6CCOCC6)CC5)c4c3c2)n[nH]c1=O.Fc1cncc(-c2cc3c(cc2Cl)[nH]c2ncnc(NC4CCC(N5CCOCC5)CC4)c23)c1.Fc1cncc(-c2cc3c(cc2F)[nH]c2ncnc(NC4CCC(N5CCOCC5)CC4)c23)c1.Fc1cncc(-c2ccc3[nH]c4ncnc(NC5CCC(N6CCOCC6)CC5)c4c3n2)c1.
What is the InChIKey of 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is LYOBJGJNIBRWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O.C25H26F2N6O.C24H26FN7O.C24H30N8O2/c26-21-11-22-20(10-19(21)15-9-16(27)13-28-12-15)23-24(29-14-30-25(23)32-22)31-17-1-3-18(4-2-17)33-5-7-34-8-6-33;26-16-9-15(12-28-13-16)19-10-20-22(11-21(19)27)32-25-23(20)24(29-14-30-25)31-17-1-3-18(4-2-17)33-5-7-34-8-6-33;25-16-11-15(12-26-13-16)19-5-6-20-22(30-19)21-23(27-14-28-24(21)31-20)29-17-1-3-18(4-2-17)32-7-9-33-10-8-32;1-2-32-23(29-30-24(32)33)15-3-8-19-18(13-15)20-21(25-14-26-22(20)28-19)27-16-4-6-17(7-5-16)31-9-11-34-12-10-31/h2*9-14,17-18H,1-8H2,(H2,29,30,31,32);5-6,11-14,17-18H,1-4,7-10H2,(H2,27,28,29,31);3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,30,33)(H2,25,26,27,28).
What are the key properties of 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 1855.57 g/mol, XLogP of 16.03, 17 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-ethyl-3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-9H-pyrimido[4,5-b]indol-6-yl]-1H-1,2,4-triazol-5-one;7-fluoro-6-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;4-(5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 163761482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).