2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide

C₂₇H₃₀ClN₇O₃ — CID 151638272

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (PubChem CID 151638272) has the molecular formula C₂₇H₃₀ClN₇O₃ and a molecular weight of 536.04 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 151638272
• Molecular Formula: C₂₇H₃₀ClN₇O₃
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2Cl)c1
• InChI: InChI=1S/C27H30ClN7O3/c28-23-6-2-1-5-21(23)17-12-18(26(37)34-8-10-38-11-9-34)14-20(13-17)32-25-22(24(30)36)15-31-27(33-25)35-7-3-4-19(29)16-35/h1-2,5-6,12-15,19H,3-4,7-11,16,29H2,(H2,30,36)(H,31,32,33)/t19-/m0/s1
• InChIKey: QRYXKRZMCMZBOH-IBGZPJMESA-N
• XLogP: 3.04
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (CID 151638272) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(=O)N2CCOCC2)cc(-c2ccccc2Cl)c1.

What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?

The InChIKey is QRYXKRZMCMZBOH-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClN7O3/c28-23-6-2-1-5-21(23)17-12-18(26(37)34-8-10-38-11-9-34)14-20(13-17)32-25-22(24(30)36)15-31-27(33-25)35-7-3-4-19(29)16-35/h1-2,5-6,12-15,19H,3-4,7-11,16,29H2,(H2,30,36)(H,31,32,33)/t19-/m0/s1.

What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-chlorophenyl)-5-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 151638272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151638272 — identifiers, structure, computed properties (public domain)

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