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

C15H20BrN5O3S2 — CID 58981853

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br
InChIInChI=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
InChIKeyOWTIPOVOAZFVAF-SECBINFHSA-N
MW462.40 g/mol
LogP2.53
Rot. Bonds9

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 Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
PubChem CID58981853
Molecular FormulaC15H20BrN5O3S2
Molecular Weight462.40 g/mol
Exact Mass461.02
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCC3CC3)c2)ncc1Br
InChIInChI=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
InChIKeyOWTIPOVOAZFVAF-SECBINFHSA-N
XLogP2.53
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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).