6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

C26H32N6O4 — CID 161107772

About 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 161107772) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 161107772
• Molecular Formula: C26H32N6O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.25
• IUPAC Name: 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cc(NC2CCCC2)ncn1
• InChI: InChI=1S/C26H32N6O4/c33-21(11-28-26(34)24-10-25(30-16-29-24)31-20-3-1-2-4-20)14-32-8-7-18-9-22(6-5-19(18)13-32)35-15-23-12-27-17-36-23/h5-6,9-10,12,16-17,20-21,33H,1-4,7-8,11,13-15H2,(H,28,34)(H,29,30,31)/t21-/m0/s1
• InChIKey: WMGVZWKXWLIZNF-NRFANRHFSA-N
• XLogP: 2.55
• TPSA: 125.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 161107772) is 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1cc(NC2CCCC2)ncn1.

What is the InChIKey of 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The InChIKey is WMGVZWKXWLIZNF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N6O4/c33-21(11-28-26(34)24-10-25(30-16-29-24)31-20-3-1-2-4-20)14-32-8-7-18-9-22(6-5-19(18)13-32)35-15-23-12-27-17-36-23/h5-6,9-10,12,16-17,20-21,33H,1-4,7-8,11,13-15H2,(H,28,34)(H,29,30,31)/t21-/m0/s1.

What are the key properties of 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 161107772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).