2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide

C37H43F6N9O — CID 89480298

IUPAC2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide
SMILESCc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C(=O)/N=C/N(C)C)cn3)cc12
InChIInChI=1S/C37H43F6N9O/c1-22-30-13-26(31(47-32(30)52(48-22)35(2,3)4)50(17-23-7-8-23)18-24-9-10-24)20-51(34-44-15-27(16-45-34)33(53)46-21-49(5)6)19-25-11-28(36(38,39)40)14-29(12-25)37(41,42)43/h11-16,21,23-24H,7-10,17-20H2,1-6H3/b46-21+
InChIKeyWULPGVBIGKZGQQ-WIUAYCEJSA-N
MW743.80 g/mol
LogP7.89
Rot. Bonds12

About 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide (PubChem CID 89480298) has the molecular formula C37H43F6N9O and a molecular weight of 743.80 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide
PubChem CID89480298
Molecular FormulaC37H43F6N9O
Molecular Weight743.80 g/mol
Exact Mass743.35
IUPAC Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide
SMILESCc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C(=O)/N=C/N(C)C)cn3)cc12
InChIInChI=1S/C37H43F6N9O/c1-22-30-13-26(31(47-32(30)52(48-22)35(2,3)4)50(17-23-7-8-23)18-24-9-10-24)20-51(34-44-15-27(16-45-34)33(53)46-21-49(5)6)19-25-11-28(36(38,39)40)14-29(12-25)37(41,42)43/h11-16,21,23-24H,7-10,17-20H2,1-6H3/b46-21+
InChIKeyWULPGVBIGKZGQQ-WIUAYCEJSA-N
XLogP7.89
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.80
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide (CID 89480298) is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide is Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C(=O)/N=C/N(C)C)cn3)cc12.
What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide?
The InChIKey is WULPGVBIGKZGQQ-WIUAYCEJSA-N. The full InChI is InChI=1S/C37H43F6N9O/c1-22-30-13-26(31(47-32(30)52(48-22)35(2,3)4)50(17-23-7-8-23)18-24-9-10-24)20-51(34-44-15-27(16-45-34)33(53)46-21-49(5)6)19-25-11-28(36(38,39)40)14-29(12-25)37(41,42)43/h11-16,21,23-24H,7-10,17-20H2,1-6H3/b46-21+.
What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide?
2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide has a molecular weight of 743.80 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-N-(dimethylaminomethylidene)pyrimidine-5-carboxamide is sourced from PubChem (CID 89480298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).