1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one

C38H44F6N8O — CID 78103899

IUPAC1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
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)C=CN(C)C)cn3)cc12
InChIInChI=1S/C38H44F6N8O/c1-23-31-15-27(33(47-34(31)52(48-23)36(2,3)4)50(19-24-7-8-24)20-25-9-10-25)22-51(35-45-17-28(18-46-35)32(53)11-12-49(5)6)21-26-13-29(37(39,40)41)16-30(14-26)38(42,43)44/h11-18,24-25H,7-10,19-22H2,1-6H3
InChIKeyZBEUMKKGRBSDTD-UHFFFAOYSA-N
MW742.81 g/mol
LogP8.41
Rot. Bonds13

About 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one

1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 78103899) has the molecular formula C38H44F6N8O and a molecular weight of 742.81 g/mol. Its IUPAC name is 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID78103899
Molecular FormulaC38H44F6N8O
Molecular Weight742.81 g/mol
Exact Mass742.35
IUPAC Name1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
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)C=CN(C)C)cn3)cc12
InChIInChI=1S/C38H44F6N8O/c1-23-31-15-27(33(47-34(31)52(48-23)36(2,3)4)50(19-24-7-8-24)20-25-9-10-25)22-51(35-45-17-28(18-46-35)32(53)11-12-49(5)6)21-26-13-29(37(39,40)41)16-30(14-26)38(42,43)44/h11-18,24-25H,7-10,19-22H2,1-6H3
InChIKeyZBEUMKKGRBSDTD-UHFFFAOYSA-N
XLogP8.41
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one (CID 78103899) is 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one 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)C=CN(C)C)cn3)cc12.
What is the InChIKey of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ZBEUMKKGRBSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F6N8O/c1-23-31-15-27(33(47-34(31)52(48-23)36(2,3)4)50(19-24-7-8-24)20-25-9-10-25)22-51(35-45-17-28(18-46-35)32(53)11-12-49(5)6)21-26-13-29(37(39,40)41)16-30(14-26)38(42,43)44/h11-18,24-25H,7-10,19-22H2,1-6H3.
What are the key properties of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 742.81 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 78103899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).