6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C28H38N8O3 — CID 118552557

About 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 118552557) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• PubChem CID: 118552557
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)nc(N2CCN(C(=O)C3CC3)CC2)n1
• InChI: InChI=1S/C28H38N8O3/c37-23(18-34-8-7-19-3-1-2-4-21(19)17-34)16-30-26(38)24-13-25(31-22-14-29-15-22)33-28(32-24)36-11-9-35(10-12-36)27(39)20-5-6-20/h1-4,13,20,22-23,29,37H,5-12,14-18H2,(H,30,38)(H,31,32,33)/t23-/m0/s1
• InChIKey: RJMSUCRCKZZXSS-QHCPKHFHSA-N
• XLogP: 0.07
• TPSA: 125.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 118552557) is 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)nc(N2CCN(C(=O)C3CC3)CC2)n1.

What is the InChIKey of 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The InChIKey is RJMSUCRCKZZXSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N8O3/c37-23(18-34-8-7-19-3-1-2-4-21(19)17-34)16-30-26(38)24-13-25(31-22-14-29-15-22)33-28(32-24)36-11-9-35(10-12-36)27(39)20-5-6-20/h1-4,13,20,22-23,29,37H,5-12,14-18H2,(H,30,38)(H,31,32,33)/t23-/m0/s1.

What are the key properties of 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-3-ylamino)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118552557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).