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

C38H47F3N8O — CID 118642739

IUPAC(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)/C=C/N(C)C)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C38H47F3N8O/c1-24-14-28(16-31(15-24)38(39,40)41)22-48(36-42-18-30(19-43-36)33(50)12-13-46(6)7)23-29-17-32-25(2)45-49(37(3,4)5)35(32)44-34(29)47(20-26-8-9-26)21-27-10-11-27/h12-19,26-27H,8-11,20-23H2,1-7H3/b13-12+
InChIKeyZQILAJLOPYVMGT-OUKQBFOZSA-N
MW688.84 g/mol
LogP7.70
Rot. Bonds13

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

(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 118642739) has the molecular formula C38H47F3N8O and a molecular weight of 688.84 g/mol. Its IUPAC name is (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID118642739
Molecular FormulaC38H47F3N8O
Molecular Weight688.84 g/mol
Exact Mass688.38
IUPAC Name(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)/C=C/N(C)C)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C38H47F3N8O/c1-24-14-28(16-31(15-24)38(39,40)41)22-48(36-42-18-30(19-43-36)33(50)12-13-46(6)7)23-29-17-32-25(2)45-49(37(3,4)5)35(32)44-34(29)47(20-26-8-9-26)21-27-10-11-27/h12-19,26-27H,8-11,20-23H2,1-7H3/b13-12+
InChIKeyZQILAJLOPYVMGT-OUKQBFOZSA-N
XLogP7.70
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(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 (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one (CID 118642739) is (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)/C=C/N(C)C)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ZQILAJLOPYVMGT-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H47F3N8O/c1-24-14-28(16-31(15-24)38(39,40)41)22-48(36-42-18-30(19-43-36)33(50)12-13-46(6)7)23-29-17-32-25(2)45-49(37(3,4)5)35(32)44-34(29)47(20-26-8-9-26)21-27-10-11-27/h12-19,26-27H,8-11,20-23H2,1-7H3/b13-12+.
What are the key properties of (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 688.84 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 118642739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).