4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C27H24ClFN6OS — CID 57434004

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3[nH]ccc3c2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C27H24ClFN6OS/c28-21-12-19(2-3-22(21)29)33-25-20-13-24(37-27(20)32-15-31-25)26(36)34-18-6-9-35(10-7-18)14-16-1-4-23-17(11-16)5-8-30-23/h1-5,8,11-13,15,18,30H,6-7,9-10,14H2,(H,34,36)(H,31,32,33)
InChIKeySFLAOWKAQGQZEA-UHFFFAOYSA-N
MW535.05 g/mol
LogP6.10
Rot. Bonds6

About 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434004) has the molecular formula C27H24ClFN6OS and a molecular weight of 535.05 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434004
Molecular FormulaC27H24ClFN6OS
Molecular Weight535.05 g/mol
Exact Mass534.14
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3[nH]ccc3c2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C27H24ClFN6OS/c28-21-12-19(2-3-22(21)29)33-25-20-13-24(37-27(20)32-15-31-25)26(36)34-18-6-9-35(10-7-18)14-16-1-4-23-17(11-16)5-8-30-23/h1-5,8,11-13,15,18,30H,6-7,9-10,14H2,(H,34,36)(H,31,32,33)
InChIKeySFLAOWKAQGQZEA-UHFFFAOYSA-N
XLogP6.10
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 56.10
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-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434004) is 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-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-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NC1CCN(Cc2ccc3[nH]ccc3c2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SFLAOWKAQGQZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6OS/c28-21-12-19(2-3-22(21)29)33-25-20-13-24(37-27(20)32-15-31-25)26(36)34-18-6-9-35(10-7-18)14-16-1-4-23-17(11-16)5-8-30-23/h1-5,8,11-13,15,18,30H,6-7,9-10,14H2,(H,34,36)(H,31,32,33).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 535.05 g/mol, XLogP of 6.10, 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-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).