2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide

C27H33N7O2 — CID 57471960

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471960) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 57471960
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cccc(N3CCOCC3)c2)c1
• InChI: InChI=1S/C27H33N7O2/c28-23-9-1-2-10-24(23)32-27-30-17-22(25(29)35)26(33-27)31-20-7-3-5-18(15-20)19-6-4-8-21(16-19)34-11-13-36-14-12-34/h3-8,15-17,23-24H,1-2,9-14,28H2,(H2,29,35)(H2,30,31,32,33)/t23-,24+/m0/s1
• InChIKey: XUUVRVHVRAXYMJ-BJKOFHAPSA-N
• XLogP: 3.50
• TPSA: 131.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide (CID 57471960) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cccc(N3CCOCC3)c2)c1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?

The InChIKey is XUUVRVHVRAXYMJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33N7O2/c28-23-9-1-2-10-24(23)32-27-30-17-22(25(29)35)26(33-27)31-20-7-3-5-18(15-20)19-6-4-8-21(16-19)34-11-13-36-14-12-34/h3-8,15-17,23-24H,1-2,9-14,28H2,(H2,29,35)(H2,30,31,32,33)/t23-,24+/m0/s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).