4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C28H24FN7OS — CID 57434071

IUPAC4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESN#Cc1cccc(Nc2ncnc3sc(C(=O)NC4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)cc23)c1
InChIInChI=1S/C28H24FN7OS/c29-19-4-5-24-22(11-19)18(14-31-24)15-36-8-6-20(7-9-36)35-27(37)25-12-23-26(32-16-33-28(23)38-25)34-21-3-1-2-17(10-21)13-30/h1-5,10-12,14,16,20,31H,6-9,15H2,(H,35,37)(H,32,33,34)
InChIKeyCYNKOGOTFHWRPD-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.32
Rot. Bonds6

About 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434071) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434071
Molecular FormulaC28H24FN7OS
Molecular Weight525.61 g/mol
Exact Mass525.17
IUPAC Name4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESN#Cc1cccc(Nc2ncnc3sc(C(=O)NC4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)cc23)c1
InChIInChI=1S/C28H24FN7OS/c29-19-4-5-24-22(11-19)18(14-31-24)15-36-8-6-20(7-9-36)35-27(37)25-12-23-26(32-16-33-28(23)38-25)34-21-3-1-2-17(10-21)13-30/h1-5,10-12,14,16,20,31H,6-9,15H2,(H,35,37)(H,32,33,34)
InChIKeyCYNKOGOTFHWRPD-UHFFFAOYSA-N
XLogP5.32
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434071) is 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is N#Cc1cccc(Nc2ncnc3sc(C(=O)NC4CCN(Cc5c[nH]c6ccc(F)cc56)CC4)cc23)c1.
What is the InChIKey of 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CYNKOGOTFHWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7OS/c29-19-4-5-24-22(11-19)18(14-31-24)15-36-8-6-20(7-9-36)35-27(37)25-12-23-26(32-16-33-28(23)38-25)34-21-3-1-2-17(10-21)13-30/h1-5,10-12,14,16,20,31H,6-9,15H2,(H,35,37)(H,32,33,34).
What are the key properties of 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).