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

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 Name: 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
• Molecular Formula: C₂₃H₂₃ClFN₇OS
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.14
• IUPAC Name: 4-(3-chloro-4-fluoroanilino)-N-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cn1cncc1CN1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
• InChI: 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)
• InChIKey: MWJKKJMGBNJOPT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 57434010 — identifiers, structure, computed properties (public domain)

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