[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid

About [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid

[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid (PubChem CID 118628996) has the molecular formula C20H24N6O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name	[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
PubChem CID	118628996
Molecular Formula	C20H24N6O5S2
Molecular Weight	492.58 g/mol
Exact Mass	492.12
IUPAC Name	[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
SMILES	Cc1cnn(Cc2csc(C(=O)c3cncnc3N[C@@H]3C[C@H](CNS(=O)(=O)O)[C@@H](O)C3)c2)c1
InChI	InChI=1S/C20H24N6O5S2/c1-12-5-23-26(8-12)9-13-2-18(32-10-13)19(28)16-7-21-11-22-20(16)25-15-3-14(17(27)4-15)6-24-33(29,30)31/h2,5,7-8,10-11,14-15,17,24,27H,3-4,6,9H2,1H3,(H,21,22,25)(H,29,30,31)/t14-,15-,17+/m1/s1
InChIKey	AMBDYVPZBMPRQY-INMHGKMJSA-N
XLogP	1.27
TPSA	159.33 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid (CID 118628996) is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid.

What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid is Cc1cnn(Cc2csc(C(=O)c3cncnc3N[C@@H]3C[C@H](CNS(=O)(=O)O)[C@@H](O)C3)c2)c1.

What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?

The InChIKey is AMBDYVPZBMPRQY-INMHGKMJSA-N. The full InChI is InChI=1S/C20H24N6O5S2/c1-12-5-23-26(8-12)9-13-2-18(32-10-13)19(28)16-7-21-11-22-20(16)25-15-3-14(17(27)4-15)6-24-33(29,30)31/h2,5,7-8,10-11,14-15,17,24,27H,3-4,6,9H2,1H3,(H,21,22,25)(H,29,30,31)/t14-,15-,17+/m1/s1.

What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?

[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid has a molecular weight of 492.58 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid is sourced from PubChem (CID 118628996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).