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

C22H21ClFN7OS — CID 11656030

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2cnc[nH]2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C22H21ClFN7OS/c23-17-7-14(1-2-18(17)24)29-20-16-8-19(33-22(16)28-12-27-20)21(32)30-13-3-5-31(6-4-13)10-15-9-25-11-26-15/h1-2,7-9,11-13H,3-6,10H2,(H,25,26)(H,30,32)(H,27,28,29)
InChIKeyAFXLMZZCROOXSA-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.34
Rot. Bonds6

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

4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11656030) has the molecular formula C22H21ClFN7OS and a molecular weight of 485.98 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11656030
Molecular FormulaC22H21ClFN7OS
Molecular Weight485.98 g/mol
Exact Mass485.12
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(NC1CCN(Cc2cnc[nH]2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C22H21ClFN7OS/c23-17-7-14(1-2-18(17)24)29-20-16-8-19(33-22(16)28-12-27-20)21(32)30-13-3-5-31(6-4-13)10-15-9-25-11-26-15/h1-2,7-9,11-13H,3-6,10H2,(H,25,26)(H,30,32)(H,27,28,29)
InChIKeyAFXLMZZCROOXSA-UHFFFAOYSA-N
XLogP4.34
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 11656030) is 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-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-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NC1CCN(Cc2cnc[nH]2)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AFXLMZZCROOXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7OS/c23-17-7-14(1-2-18(17)24)29-20-16-8-19(33-22(16)28-12-27-20)21(32)30-13-3-5-31(6-4-13)10-15-9-25-11-26-15/h1-2,7-9,11-13H,3-6,10H2,(H,25,26)(H,30,32)(H,27,28,29).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11656030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).