1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C30H37N9O2 — CID 45482931

About 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 45482931) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• PubChem CID: 45482931
• Molecular Formula: C30H37N9O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
• InChI: InChI=1S/C30H37N9O2/c1-20-17-38(18-21(2)41-20)28-26-16-33-39(25-10-13-37(14-11-25)19-22-5-4-12-32-15-22)29(26)36-27(35-28)23-6-8-24(9-7-23)34-30(40)31-3/h4-9,12,15-16,20-21,25H,10-11,13-14,17-19H2,1-3H3,(H2,31,34,40)/t20-,21+
• InChIKey: YLMYIJABZJMHCX-OYRHEFFESA-N
• XLogP: 4.09
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 45482931) is 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The InChIKey is YLMYIJABZJMHCX-OYRHEFFESA-N. The full InChI is InChI=1S/C30H37N9O2/c1-20-17-38(18-21(2)41-20)28-26-16-33-39(25-10-13-37(14-11-25)19-22-5-4-12-32-15-22)29(26)36-27(35-28)23-6-8-24(9-7-23)34-30(40)31-3/h4-9,12,15-16,20-21,25H,10-11,13-14,17-19H2,1-3H3,(H2,31,34,40)/t20-,21+.

What are the key properties of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 555.69 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 45482931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).