2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide

C27H33N7O4 — CID 138546172

About 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide

2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide (PubChem CID 138546172) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 138546172
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
• SMILES: O=C(N[C@H]1CCOC1)c1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1
• InChI: InChI=1S/C27H33N7O4/c35-26(32-20-5-10-37-17-20)18-15-30-27(31-16-18)33-19-1-3-22(4-2-19)38-24-14-21(34-8-11-36-12-9-34)13-23-25(24)29-7-6-28-23/h6-7,13-16,19-20,22H,1-5,8-12,17H2,(H,32,35)(H,30,31,33)/t19?,20-,22?/m0/s1
• InChIKey: PZVOMJJMXJGBAK-FUHYEJFZSA-N
• XLogP: 2.58
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide (CID 138546172) is 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide is O=C(N[C@H]1CCOC1)c1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1.

What is the InChIKey of 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?

The InChIKey is PZVOMJJMXJGBAK-FUHYEJFZSA-N. The full InChI is InChI=1S/C27H33N7O4/c35-26(32-20-5-10-37-17-20)18-15-30-27(31-16-18)33-19-1-3-22(4-2-19)38-24-14-21(34-8-11-36-12-9-34)13-23-25(24)29-7-6-28-23/h6-7,13-16,19-20,22H,1-5,8-12,17H2,(H,32,35)(H,30,31,33)/t19?,20-,22?/m0/s1.

What are the key properties of 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide?

2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 138546172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).