2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide

C28H33N7O2 — CID 57471957

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide (PubChem CID 57471957) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide
• PubChem CID: 57471957
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc(N3CCCCC3=O)cc2)c1
• InChI: InChI=1S/C28H33N7O2/c29-23-8-1-2-9-24(23)33-28-31-17-22(26(30)37)27(34-28)32-20-7-5-6-19(16-20)18-11-13-21(14-12-18)35-15-4-3-10-25(35)36/h5-7,11-14,16-17,23-24H,1-4,8-10,15,29H2,(H2,30,37)(H2,31,32,33,34)/t23-,24+/m0/s1
• InChIKey: AABQDBCDUGUEBU-BJKOFHAPSA-N
• XLogP: 4.18
• TPSA: 139.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide (CID 57471957) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ccc(N3CCCCC3=O)cc2)c1.

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

The InChIKey is AABQDBCDUGUEBU-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H33N7O2/c29-23-8-1-2-9-24(23)33-28-31-17-22(26(30)37)27(34-28)32-20-7-5-6-19(16-20)18-11-13-21(14-12-18)35-15-4-3-10-25(35)36/h5-7,11-14,16-17,23-24H,1-4,8-10,15,29H2,(H2,30,37)(H2,31,32,33,34)/t23-,24+/m0/s1.

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[4-(2-oxopiperidin-1-yl)phenyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).