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

C23H23ClFN7OS — CID 57434010

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1cncc1CN1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIInChI=1S/C23H23ClFN7OS/c1-31-13-26-10-16(31)11-32-6-4-14(5-7-32)30-22(33)20-9-17-21(27-12-28-23(17)34-20)29-15-2-3-19(25)18(24)8-15/h2-3,8-10,12-14H,4-7,11H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyMWJKKJMGBNJOPT-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.36
Rot. Bonds6

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

4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434010) has the molecular formula C23H23ClFN7OS and a molecular weight of 500.00 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434010
Molecular FormulaC23H23ClFN7OS
Molecular Weight500.00 g/mol
Exact Mass499.14
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1cncc1CN1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIInChI=1S/C23H23ClFN7OS/c1-31-13-26-10-16(31)11-32-6-4-14(5-7-32)30-22(33)20-9-17-21(27-12-28-23(17)34-20)29-15-2-3-19(25)18(24)8-15/h2-3,8-10,12-14H,4-7,11H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyMWJKKJMGBNJOPT-UHFFFAOYSA-N
XLogP4.36
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434010) is 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is Cn1cncc1CN1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MWJKKJMGBNJOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7OS/c1-31-13-26-10-16(31)11-32-6-4-14(5-7-32)30-22(33)20-9-17-21(27-12-28-23(17)34-20)29-15-2-3-19(25)18(24)8-15/h2-3,8-10,12-14H,4-7,11H2,1H3,(H,30,33)(H,27,28,29).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 4.36, 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-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).