(3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol

C27H34N6O4 — CID 153284174

About (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol

(3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol (PubChem CID 153284174) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol
• PubChem CID: 153284174
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol
• SMILES: COc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c([C@@H]4CCN(C5CCOC5)C[C@H]4O)cc32)n1
• InChI: InChI=1S/C27H34N6O4/c1-16-7-17-11-28-33(26-10-25(29-27(30-26)35-2)32-12-20-8-19(32)15-37-20)23(17)9-22(16)21-3-5-31(13-24(21)34)18-4-6-36-14-18/h7,9-11,18-21,24,34H,3-6,8,12-15H2,1-2H3/t18?,19-,20-,21+,24-/m1/s1
• InChIKey: VGDQYLMIYXFGTM-GZDUKOEUSA-N
• XLogP: 2.05
• TPSA: 98.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol?

The IUPAC name of (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol (CID 153284174) is (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol.

What is the SMILES notation for (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol?

The canonical SMILES for (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol is COc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c([C@@H]4CCN(C5CCOC5)C[C@H]4O)cc32)n1.

What is the InChIKey of (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol?

The InChIKey is VGDQYLMIYXFGTM-GZDUKOEUSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-16-7-17-11-28-33(26-10-25(29-27(30-26)35-2)32-12-20-8-19(32)15-37-20)23(17)9-22(16)21-3-5-31(13-24(21)34)18-4-6-36-14-18/h7,9-11,18-21,24,34H,3-6,8,12-15H2,1-2H3/t18?,19-,20-,21+,24-/m1/s1.

What are the key properties of (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol?

(3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol has a molecular weight of 506.61 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol is sourced from PubChem (CID 153284174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).