N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide

C35H39F3N8O2S — CID 130444148

IUPACN-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)C5)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
InChIInChI=1S/C35H39F3N8O2S/c1-19-21(5-6-26-24(19)11-23(13-39)46(26)18-33-15-34(16-33,17-33)44-30(48)20-3-4-20)14-45-9-7-22(8-10-45)41-29-25-12-27(28(47)35(36,37)38)49-31(25)43-32(40-2)42-29/h5-6,11-12,20,22,28,47H,3-4,7-10,14-18H2,1-2H3,(H,44,48)(H2,40,41,42,43)
InChIKeyHAIPAVFGYJGJOX-UHFFFAOYSA-N
MW692.81 g/mol
LogP5.99
Rot. Bonds10

About N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide

N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide (PubChem CID 130444148) has the molecular formula C35H39F3N8O2S and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
PubChem CID130444148
Molecular FormulaC35H39F3N8O2S
Molecular Weight692.81 g/mol
Exact Mass692.29
IUPAC NameN-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)C5)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
InChIInChI=1S/C35H39F3N8O2S/c1-19-21(5-6-26-24(19)11-23(13-39)46(26)18-33-15-34(16-33,17-33)44-30(48)20-3-4-20)14-45-9-7-22(8-10-45)41-29-25-12-27(28(47)35(36,37)38)49-31(25)43-32(40-2)42-29/h5-6,11-12,20,22,28,47H,3-4,7-10,14-18H2,1-2H3,(H,44,48)(H2,40,41,42,43)
InChIKeyHAIPAVFGYJGJOX-UHFFFAOYSA-N
XLogP5.99
TPSA131.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide (CID 130444148) is N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)C5)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1.
What is the InChIKey of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
The InChIKey is HAIPAVFGYJGJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N8O2S/c1-19-21(5-6-26-24(19)11-23(13-39)46(26)18-33-15-34(16-33,17-33)44-30(48)20-3-4-20)14-45-9-7-22(8-10-45)41-29-25-12-27(28(47)35(36,37)38)49-31(25)43-32(40-2)42-29/h5-6,11-12,20,22,28,47H,3-4,7-10,14-18H2,1-2H3,(H,44,48)(H2,40,41,42,43).
What are the key properties of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide has a molecular weight of 692.81 g/mol, XLogP of 5.99, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide is sourced from PubChem (CID 130444148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).