N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C27H24N8OS — CID 57434085

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cc4c(Nc5ccc6cn[nH]c6c5)ncnc4s3)CC2)cc1
InChIInChI=1S/C27H24N8OS/c28-13-17-1-3-18(4-2-17)15-35-9-7-20(8-10-35)33-26(36)24-12-22-25(29-16-30-27(22)37-24)32-21-6-5-19-14-31-34-23(19)11-21/h1-6,11-12,14,16,20H,7-10,15H2,(H,31,34)(H,33,36)(H,29,30,32)
InChIKeyMFOUFHGMFYOZHO-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.58
Rot. Bonds6

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434085) has the molecular formula C27H24N8OS and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434085
Molecular FormulaC27H24N8OS
Molecular Weight508.61 g/mol
Exact Mass508.18
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cc4c(Nc5ccc6cn[nH]c6c5)ncnc4s3)CC2)cc1
InChIInChI=1S/C27H24N8OS/c28-13-17-1-3-18(4-2-17)15-35-9-7-20(8-10-35)33-26(36)24-12-22-25(29-16-30-27(22)37-24)32-21-6-5-19-14-31-34-23(19)11-21/h1-6,11-12,14,16,20H,7-10,15H2,(H,31,34)(H,33,36)(H,29,30,32)
InChIKeyMFOUFHGMFYOZHO-UHFFFAOYSA-N
XLogP4.58
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434015
2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 11635237
N-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 136519416
2-(1-tert-butylpiperidin-4-yl)oxy-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 58456959
4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434064
5-(4-benzylpiperazin-1-yl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710221
N-(1-propylpiperidin-4-yl)-1H-indazole-6-carboxamide
CID 60715287
(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 90724043
N-(4-cyanophenyl)-N'-(1H-indazol-6-yl)oxamide
CID 108519482
2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide
CID 56654434
N-(1-benzylpiperidin-4-yl)-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085277
N-(1-prop-2-ynylpiperidin-4-yl)-1H-indazol-6-amine
CID 43790640

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434085) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cc4c(Nc5ccc6cn[nH]c6c5)ncnc4s3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MFOUFHGMFYOZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c28-13-17-1-3-18(4-2-17)15-35-9-7-20(8-10-35)33-26(36)24-12-22-25(29-16-30-27(22)37-24)32-21-6-5-19-14-31-34-23(19)11-21/h1-6,11-12,14,16,20H,7-10,15H2,(H,31,34)(H,33,36)(H,29,30,32).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).