[(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C24H26N6O5S — CID 90469214

About [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 90469214) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 90469214
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: C#Cc1cccc([C@H](C)n2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
• InChI: InChI=1S/C24H26N6O5S/c1-3-16-5-4-6-17(9-16)15(2)30-8-7-21(29-30)23(32)20-12-26-14-27-24(20)28-19-10-18(22(31)11-19)13-35-36(25,33)34/h1,4-9,12,14-15,18-19,22,31H,10-11,13H2,2H3,(H2,25,33,34)(H,26,27,28)/t15-,18+,19+,22-/m0/s1
• InChIKey: MKLRNNKPYBITCU-KBZIOIMTSA-N
• XLogP: 1.27
• TPSA: 162.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 90469214) is [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is C#Cc1cccc([C@H](C)n2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is MKLRNNKPYBITCU-KBZIOIMTSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-3-16-5-4-6-17(9-16)15(2)30-8-7-21(29-30)23(32)20-12-26-14-27-24(20)28-19-10-18(22(31)11-19)13-35-36(25,33)34/h1,4-9,12,14-15,18-19,22,31H,10-11,13H2,2H3,(H2,25,33,34)(H,26,27,28)/t15-,18+,19+,22-/m0/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 510.58 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 90469214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).