4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C85H98F3N21O9 — CID 159104695

IUPAC4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIInChI=1S/C29H35N7O3.C28H30F3N7O3.C28H33N7O3/c1-18(2)36-24-17-30-29(33-26(24)35(4)23-9-7-6-8-21(23)28(36)38)32-22-11-10-19(16-25(22)39-5)27(37)31-20-12-14-34(3)15-13-20;1-36-12-10-18(11-13-36)33-25(39)17-8-9-20(23(14-17)41-3)34-27-32-15-22-24(35-27)37(2)21-7-5-4-6-19(21)26(40)38(22)16-28(29,30)31;1-5-35-23-17-29-28(32-25(23)34(3)22-9-7-6-8-20(22)27(35)37)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h6-11,16-18,20H,12-15H2,1-5H3,(H,31,37)(H,30,32,33);4-9,14-15,18H,10-13,16H2,1-3H3,(H,33,39)(H,32,34,35);6-11,16-17,19H,5,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
InChIKeyKDSPHSLJWABOJK-UHFFFAOYSA-N
MW1614.85 g/mol
LogP12.33
Rot. Bonds18

About 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159104695) has the molecular formula C85H98F3N21O9 and a molecular weight of 1614.85 g/mol. Its IUPAC name is 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID159104695
Molecular FormulaC85H98F3N21O9
Molecular Weight1614.85 g/mol
Exact Mass1613.78
IUPAC Name4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIInChI=1S/C29H35N7O3.C28H30F3N7O3.C28H33N7O3/c1-18(2)36-24-17-30-29(33-26(24)35(4)23-9-7-6-8-21(23)28(36)38)32-22-11-10-19(16-25(22)39-5)27(37)31-20-12-14-34(3)15-13-20;1-36-12-10-18(11-13-36)33-25(39)17-8-9-20(23(14-17)41-3)34-27-32-15-22-24(35-27)37(2)21-7-5-4-6-19(21)26(40)38(22)16-28(29,30)31;1-5-35-23-17-29-28(32-25(23)34(3)22-9-7-6-8-20(22)27(35)37)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h6-11,16-18,20H,12-15H2,1-5H3,(H,31,37)(H,30,32,33);4-9,14-15,18H,10-13,16H2,1-3H3,(H,33,39)(H,32,34,35);6-11,16-17,19H,5,12-15H2,1-4H3,(H,30,36)(H,29,31,32)
InChIKeyKDSPHSLJWABOJK-UHFFFAOYSA-N
XLogP12.33
TPSA308.79 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.85
LogP ≤ 512.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 159104695) is 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F.
What is the InChIKey of 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is KDSPHSLJWABOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.C28H30F3N7O3.C28H33N7O3/c1-18(2)36-24-17-30-29(33-26(24)35(4)23-9-7-6-8-21(23)28(36)38)32-22-11-10-19(16-25(22)39-5)27(37)31-20-12-14-34(3)15-13-20;1-36-12-10-18(11-13-36)33-25(39)17-8-9-20(23(14-17)41-3)34-27-32-15-22-24(35-27)37(2)21-7-5-4-6-19(21)26(40)38(22)16-28(29,30)31;1-5-35-23-17-29-28(32-25(23)34(3)22-9-7-6-8-20(22)27(35)37)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h6-11,16-18,20H,12-15H2,1-5H3,(H,31,37)(H,30,32,33);4-9,14-15,18H,10-13,16H2,1-3H3,(H,33,39)(H,32,34,35);6-11,16-17,19H,5,12-15H2,1-4H3,(H,30,36)(H,29,31,32).
What are the key properties of 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1614.85 g/mol, XLogP of 12.33, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-11-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159104695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).