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

C28H24ClFN6OS — CID 11642438

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccnc3ccccc23)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C28H24ClFN6OS/c29-22-13-19(5-6-23(22)30)34-26-21-14-25(38-28(21)33-16-32-26)27(37)35-18-8-11-36(12-9-18)15-17-7-10-31-24-4-2-1-3-20(17)24/h1-7,10,13-14,16,18H,8-9,11-12,15H2,(H,35,37)(H,32,33,34)
InChIKeyJLKVGWWJUNDQGP-UHFFFAOYSA-N
MW547.06 g/mol
LogP6.17
Rot. Bonds6

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

4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11642438) has the molecular formula C28H24ClFN6OS and a molecular weight of 547.06 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11642438
Molecular FormulaC28H24ClFN6OS
Molecular Weight547.06 g/mol
Exact Mass546.14
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccnc3ccccc23)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C28H24ClFN6OS/c29-22-13-19(5-6-23(22)30)34-26-21-14-25(38-28(21)33-16-32-26)27(37)35-18-8-11-36(12-9-18)15-17-7-10-31-24-4-2-1-3-20(17)24/h1-7,10,13-14,16,18H,8-9,11-12,15H2,(H,35,37)(H,32,33,34)
InChIKeyJLKVGWWJUNDQGP-UHFFFAOYSA-N
XLogP6.17
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 11642438) is 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NC1CCN(Cc2ccnc3ccccc23)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JLKVGWWJUNDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6OS/c29-22-13-19(5-6-23(22)30)34-26-21-14-25(38-28(21)33-16-32-26)27(37)35-18-8-11-36(12-9-18)15-17-7-10-31-24-4-2-1-3-20(17)24/h1-7,10,13-14,16,18H,8-9,11-12,15H2,(H,35,37)(H,32,33,34).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[1-(quinolin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11642438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).