4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C23H22ClFN6OS — CID 11496756

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccc[nH]2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C23H22ClFN6OS/c24-18-10-15(3-4-19(18)25)29-21-17-11-20(33-23(17)28-13-27-21)22(32)30-14-5-8-31(9-6-14)12-16-2-1-7-26-16/h1-4,7,10-11,13-14,26H,5-6,8-9,12H2,(H,30,32)(H,27,28,29)
InChIKeyILFJTLIHVZBAQK-UHFFFAOYSA-N
MW484.99 g/mol
LogP4.95
Rot. Bonds6

About 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11496756) has the molecular formula C23H22ClFN6OS and a molecular weight of 484.99 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11496756
Molecular FormulaC23H22ClFN6OS
Molecular Weight484.99 g/mol
Exact Mass484.12
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccc[nH]2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C23H22ClFN6OS/c24-18-10-15(3-4-19(18)25)29-21-17-11-20(33-23(17)28-13-27-21)22(32)30-14-5-8-31(9-6-14)12-16-2-1-7-26-16/h1-4,7,10-11,13-14,26H,5-6,8-9,12H2,(H,30,32)(H,27,28,29)
InChIKeyILFJTLIHVZBAQK-UHFFFAOYSA-N
XLogP4.95
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 11496756) is 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NC1CCN(Cc2ccc[nH]2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ILFJTLIHVZBAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6OS/c24-18-10-15(3-4-19(18)25)29-21-17-11-20(33-23(17)28-13-27-21)22(32)30-14-5-8-31(9-6-14)12-16-2-1-7-26-16/h1-4,7,10-11,13-14,26H,5-6,8-9,12H2,(H,30,32)(H,27,28,29).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11496756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).