[(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H28N6O4S2 — CID 139354489

About [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354489) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 139354489
• Molecular Formula: C24H28N6O4S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.16
• IUPAC Name: [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1CN1CCc2cccnc21
• InChI: InChI=1S/C24H28N6O4S2/c1-15-18(12-30-8-6-17-3-2-7-27-24(17)30)10-21(35-15)22(31)20-11-26-14-28-23(20)29-19-5-4-16(9-19)13-34-36(25,32)33/h2-3,7,10-11,14,16,19H,4-6,8-9,12-13H2,1H3,(H2,25,32,33)(H,26,28,29)/t16-,19+/m1/s1
• InChIKey: DPIYUXVAMSSCLD-APWZRJJASA-N
• XLogP: 2.84
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354489) is [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1CN1CCc2cccnc21.

What is the InChIKey of [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is DPIYUXVAMSSCLD-APWZRJJASA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-15-18(12-30-8-6-17-3-2-7-27-24(17)30)10-21(35-15)22(31)20-11-26-14-28-23(20)29-19-5-4-16(9-19)13-34-36(25,32)33/h2-3,7,10-11,14,16,19H,4-6,8-9,12-13H2,1H3,(H2,25,32,33)(H,26,28,29)/t16-,19+/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 528.66 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).