(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol

C51H58N12O4 — CID 157230408

About (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol

(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol (PubChem CID 157230408) has the molecular formula C51H58N12O4 and a molecular weight of 903.11 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol.

Molecular Properties

• Compound Name: (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol
• PubChem CID: 157230408
• Molecular Formula: C51H58N12O4
• Molecular Weight: 903.11 g/mol
• Exact Mass: 902.47
• IUPAC Name: (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol
• SMILES: Cc1cccc(-c2ccn(-c3cc(N4CCOCC4CO)nc(CCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(CCc4ncccn4)n3)n2)c1
• InChI: InChI=1S/C26H27N7O.C25H31N5O3/c1-18-4-2-5-19(16-18)20-8-14-33(31-20)26-17-25(32-13-9-22-21(32)10-15-34-22)29-24(30-26)7-6-23-27-11-3-12-28-23;1-18-4-2-5-19(14-18)22-9-10-30(28-22)25-15-24(29-11-13-32-17-20(29)16-31)26-23(27-25)8-7-21-6-3-12-33-21/h2-5,8,11-12,14,16-17,21-22H,6-7,9-10,13,15H2,1H3;2,4-5,9-10,14-15,20-21,31H,3,6-8,11-13,16-17H2,1H3/t21-,22-;/m1./s1
• InChIKey: AUAOBMLTCDHPJI-HLUKFBSCSA-N
• XLogP: 6.53
• TPSA: 167.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.11
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol?

The IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol (CID 157230408) is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol.

What is the SMILES notation for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol?

The canonical SMILES for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol is Cc1cccc(-c2ccn(-c3cc(N4CCOCC4CO)nc(CCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(CCc4ncccn4)n3)n2)c1.

What is the InChIKey of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol?

The InChIKey is AUAOBMLTCDHPJI-HLUKFBSCSA-N. The full InChI is InChI=1S/C26H27N7O.C25H31N5O3/c1-18-4-2-5-19(16-18)20-8-14-33(31-20)26-17-25(32-13-9-22-21(32)10-15-34-22)29-24(30-26)7-6-23-27-11-3-12-28-23;1-18-4-2-5-19(14-18)22-9-10-30(28-22)25-15-24(29-11-13-32-17-20(29)16-31)26-23(27-25)8-7-21-6-3-12-33-21/h2-5,8,11-12,14,16-17,21-22H,6-7,9-10,13,15H2,1H3;2,4-5,9-10,14-15,20-21,31H,3,6-8,11-13,16-17H2,1H3/t21-,22-;/m1./s1.

What are the key properties of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol?

(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol has a molecular weight of 903.11 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol is sourced from PubChem (CID 157230408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).