N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C27H29N7O2 — CID 163454065

About N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 163454065) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 163454065
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn([C@@H](C)C6CC6)c5=O)cc4)CC3)nc21
• InChI: InChI=1S/C27H29N7O2/c1-16(2)34-24-20(13-30-34)12-29-23(31-24)25(35)32-27(10-11-27)21-8-6-19(7-9-21)22-14-28-15-33(26(22)36)17(3)18-4-5-18/h6-9,12-18H,4-5,10-11H2,1-3H3,(H,32,35)/t17-/m0/s1
• InChIKey: BIYPCXFMNUSTID-KRWDZBQOSA-N
• XLogP: 4.02
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 163454065) is N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn([C@@H](C)C6CC6)c5=O)cc4)CC3)nc21.

What is the InChIKey of N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is BIYPCXFMNUSTID-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-16(2)34-24-20(13-30-34)12-29-23(31-24)25(35)32-27(10-11-27)21-8-6-19(7-9-21)22-14-28-15-33(26(22)36)17(3)18-4-5-18/h6-9,12-18H,4-5,10-11H2,1-3H3,(H,32,35)/t17-/m0/s1.

What are the key properties of N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163454065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).