[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate

C19H23N5O5S — CID 71715084

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
SMILESCc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C19H23N5O5S/c1-11-7-16(22-15-8-13(18(25)19(15)26)10-29-30(20,27)28)24-17(21-11)9-14(23-24)12-5-3-2-4-6-12/h2-7,9,13,15,18-19,22,25-26H,8,10H2,1H3,(H2,20,27,28)/t13-,15-,18-,19+/m1/s1
InChIKeyLFVBSFKFKWBKIB-LRHNDGHRSA-N
MW433.49 g/mol
LogP0.45
Rot. Bonds6

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate (PubChem CID 71715084) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
PubChem CID71715084
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate
SMILESCc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n2nc(-c3ccccc3)cc2n1
InChIInChI=1S/C19H23N5O5S/c1-11-7-16(22-15-8-13(18(25)19(15)26)10-29-30(20,27)28)24-17(21-11)9-14(23-24)12-5-3-2-4-6-12/h2-7,9,13,15,18-19,22,25-26H,8,10H2,1H3,(H2,20,27,28)/t13-,15-,18-,19+/m1/s1
InChIKeyLFVBSFKFKWBKIB-LRHNDGHRSA-N
XLogP0.45
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate (CID 71715084) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate is Cc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n2nc(-c3ccccc3)cc2n1.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
The InChIKey is LFVBSFKFKWBKIB-LRHNDGHRSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-11-7-16(22-15-8-13(18(25)19(15)26)10-29-30(20,27)28)24-17(21-11)9-14(23-24)12-5-3-2-4-6-12/h2-7,9,13,15,18-19,22,25-26H,8,10H2,1H3,(H2,20,27,28)/t13-,15-,18-,19+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate has a molecular weight of 433.49 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 71715084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).