4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

C15H20BrN5O3S2 — CID 58981853

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (PubChem CID 58981853) has the molecular formula C15H20BrN5O3S2 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
• PubChem CID: 58981853
• Molecular Formula: C15H20BrN5O3S2
• Molecular Weight: 462.40 g/mol
• Exact Mass: 461.02
• IUPAC Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
• SMILES: C[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br
• InChI: InChI=1S/C15H20BrN5O3S2/c1-9(7-22)19-14-12(16)6-17-15(21-14)20-11-4-13(25-8-11)26(23,24)18-5-10-2-3-10/h4,6,8-10,18,22H,2-3,5,7H2,1H3,(H2,17,19,20,21)/t9-/m1/s1
• InChIKey: OWTIPOVOAZFVAF-SECBINFHSA-N
• XLogP: 2.53
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?

The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide (CID 58981853) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide.

What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?

The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is C[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br.

What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?

The InChIKey is OWTIPOVOAZFVAF-SECBINFHSA-N. The full InChI is InChI=1S/C15H20BrN5O3S2/c1-9(7-22)19-14-12(16)6-17-15(21-14)20-11-4-13(25-8-11)26(23,24)18-5-10-2-3-10/h4,6,8-10,18,22H,2-3,5,7H2,1H3,(H2,17,19,20,21)/t9-/m1/s1.

What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide?

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide has a molecular weight of 462.40 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 58981853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).