N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

C24H23ClN6O4S — CID 58496226

IUPACN-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESO=C1N[C@@H]2c3cc(Nc4ncc(Cl)c(Nc5ccc(CNS(=O)(=O)C6CC6)cc5)n4)ccc3CC2O1
InChIInChI=1S/C24H23ClN6O4S/c25-19-12-26-23(29-16-6-3-14-9-20-21(18(14)10-16)30-24(32)35-20)31-22(19)28-15-4-1-13(2-5-15)11-27-36(33,34)17-7-8-17/h1-6,10,12,17,20-21,27H,7-9,11H2,(H,30,32)(H2,26,28,29,31)/t20?,21-/m1/s1
InChIKeyLUAGQDDETFUDIS-BPGUCPLFSA-N
MW527.01 g/mol
LogP3.90
Rot. Bonds8

About N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (PubChem CID 58496226) has the molecular formula C24H23ClN6O4S and a molecular weight of 527.01 g/mol. Its IUPAC name is N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
PubChem CID58496226
Molecular FormulaC24H23ClN6O4S
Molecular Weight527.01 g/mol
Exact Mass526.12
IUPAC NameN-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESO=C1N[C@@H]2c3cc(Nc4ncc(Cl)c(Nc5ccc(CNS(=O)(=O)C6CC6)cc5)n4)ccc3CC2O1
InChIInChI=1S/C24H23ClN6O4S/c25-19-12-26-23(29-16-6-3-14-9-20-21(18(14)10-16)30-24(32)35-20)31-22(19)28-15-4-1-13(2-5-15)11-27-36(33,34)17-7-8-17/h1-6,10,12,17,20-21,27H,7-9,11H2,(H,30,32)(H2,26,28,29,31)/t20?,21-/m1/s1
InChIKeyLUAGQDDETFUDIS-BPGUCPLFSA-N
XLogP3.90
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide with MolForge

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Related Compounds

(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 45256192
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 25073488
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
(8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 58496181
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
(3aS,8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 45256908
N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
CID 159563386
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one
CID 58496175
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (CID 58496226) is N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is O=C1N[C@@H]2c3cc(Nc4ncc(Cl)c(Nc5ccc(CNS(=O)(=O)C6CC6)cc5)n4)ccc3CC2O1.
What is the InChIKey of N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The InChIKey is LUAGQDDETFUDIS-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H23ClN6O4S/c25-19-12-26-23(29-16-6-3-14-9-20-21(18(14)10-16)30-24(32)35-20)31-22(19)28-15-4-1-13(2-5-15)11-27-36(33,34)17-7-8-17/h1-6,10,12,17,20-21,27H,7-9,11H2,(H,30,32)(H2,26,28,29,31)/t20?,21-/m1/s1.
What are the key properties of N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide has a molecular weight of 527.01 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 58496226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).