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

C23H22ClFN6O2S — CID 57434015

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(CN2CCC(NC(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)CC2)no1
InChIInChI=1S/C23H22ClFN6O2S/c1-13-8-16(30-33-13)11-31-6-4-14(5-7-31)29-22(32)20-10-17-21(26-12-27-23(17)34-20)28-15-2-3-19(25)18(24)9-15/h2-3,8-10,12,14H,4-7,11H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyPZZSYVLMICYSCI-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.92
Rot. Bonds6

About 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

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 (PubChem CID 57434015) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434015
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(CN2CCC(NC(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)CC2)no1
InChIInChI=1S/C23H22ClFN6O2S/c1-13-8-16(30-33-13)11-31-6-4-14(5-7-31)29-22(32)20-10-17-21(26-12-27-23(17)34-20)28-15-2-3-19(25)18(24)9-15/h2-3,8-10,12,14H,4-7,11H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyPZZSYVLMICYSCI-UHFFFAOYSA-N
XLogP4.92
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 11635237
4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434064
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434085
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434029
N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 33106364
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
N-(3-chloro-4-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 4288325
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
N-ethyl-4-(4-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 58560936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2CCC(NC(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)CC2)no1.
What is the InChIKey of 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?
The InChIKey is PZZSYVLMICYSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-13-8-16(30-33-13)11-31-6-4-14(5-7-31)29-22(32)20-10-17-21(26-12-27-23(17)34-20)28-15-2-3-19(25)18(24)9-15/h2-3,8-10,12,14H,4-7,11H2,1H3,(H,29,32)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 500.99 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57434015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).