4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C22H22ClFN8O — CID 144589915

IUPAC4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)c(Cl)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4NCC[C@@H]4C3)c12
InChIInChI=1S/C22H22ClFN8O/c1-10-27-6-12(7-28-10)33-22-30-20-17(16-18(23)13(24)5-14(25-2)19(16)29-20)21(31-22)32-8-11-3-4-26-15(11)9-32/h5-7,11,15,25-26H,3-4,8-9H2,1-2H3,(H,29,30,31)/t11-,15?/m1/s1
InChIKeyKVAOODGDNGSNTH-ZRKZCGFPSA-N
MW468.92 g/mol
LogP3.63
Rot. Bonds4

About 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 144589915) has the molecular formula C22H22ClFN8O and a molecular weight of 468.92 g/mol. Its IUPAC name is 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID144589915
Molecular FormulaC22H22ClFN8O
Molecular Weight468.92 g/mol
Exact Mass468.16
IUPAC Name4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)c(Cl)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4NCC[C@@H]4C3)c12
InChIInChI=1S/C22H22ClFN8O/c1-10-27-6-12(7-28-10)33-22-30-20-17(16-18(23)13(24)5-14(25-2)19(16)29-20)21(31-22)32-8-11-3-4-26-15(11)9-32/h5-7,11,15,25-26H,3-4,8-9H2,1-2H3,(H,29,30,31)/t11-,15?/m1/s1
InChIKeyKVAOODGDNGSNTH-ZRKZCGFPSA-N
XLogP3.63
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Related Compounds

4-(3-amino-4-ethylpyrrolidin-1-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123221298
3-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 122450726
tert-butyl N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 77475050
4-(3-aminopiperidin-1-yl)-6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole-5-carbonitrile
CID 123646634
(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
CID 90066332
15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
CID 123545737
12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine
CID 90066621
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N,5-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 144590024
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 155370727
(6R,7S)-6-amino-10-fluoro-12-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9,11,13-hexaen-7-ol
CID 90066255
4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370937

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 144589915) is 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)c(Cl)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4NCC[C@@H]4C3)c12.
What is the InChIKey of 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is KVAOODGDNGSNTH-ZRKZCGFPSA-N. The full InChI is InChI=1S/C22H22ClFN8O/c1-10-27-6-12(7-28-10)33-22-30-20-17(16-18(23)13(24)5-14(25-2)19(16)29-20)21(31-22)32-8-11-3-4-26-15(11)9-32/h5-7,11,15,25-26H,3-4,8-9H2,1-2H3,(H,29,30,31)/t11-,15?/m1/s1.
What are the key properties of 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 468.92 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 144589915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).