N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide

C26H32ClN7O4S — CID 164550586

IUPACN-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n1)OC[C@@H]1CN(C(C)C)CCN21
InChIInChI=1S/C26H32ClN7O4S/c1-16(2)33-9-10-34-17(14-33)15-38-24-11-21(23(37-3)12-22(24)34)30-26-28-13-18(27)25(31-26)29-19-7-5-6-8-20(19)32-39(4,35)36/h5-8,11-13,16-17,32H,9-10,14-15H2,1-4H3,(H2,28,29,30,31)/t17-/m0/s1
InChIKeyZKUSOQKVTABEAR-KRWDZBQOSA-N
MW574.11 g/mol
LogP4.29
Rot. Bonds8

About N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 164550586) has the molecular formula C26H32ClN7O4S and a molecular weight of 574.11 g/mol. Its IUPAC name is N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID164550586
Molecular FormulaC26H32ClN7O4S
Molecular Weight574.11 g/mol
Exact Mass573.19
IUPAC NameN-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n1)OC[C@@H]1CN(C(C)C)CCN21
InChIInChI=1S/C26H32ClN7O4S/c1-16(2)33-9-10-34-17(14-33)15-38-24-11-21(23(37-3)12-22(24)34)30-26-28-13-18(27)25(31-26)29-19-7-5-6-8-20(19)32-39(4,35)36/h5-8,11-13,16-17,32H,9-10,14-15H2,1-4H3,(H2,28,29,30,31)/t17-/m0/s1
InChIKeyZKUSOQKVTABEAR-KRWDZBQOSA-N
XLogP4.29
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 155755270
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167134366
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550608
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395090
N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162647416
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 164550586) is N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n1)OC[C@@H]1CN(C(C)C)CCN21.
What is the InChIKey of N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ZKUSOQKVTABEAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32ClN7O4S/c1-16(2)33-9-10-34-17(14-33)15-38-24-11-21(23(37-3)12-22(24)34)30-26-28-13-18(27)25(31-26)29-19-7-5-6-8-20(19)32-39(4,35)36/h5-8,11-13,16-17,32H,9-10,14-15H2,1-4H3,(H2,28,29,30,31)/t17-/m0/s1.
What are the key properties of N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 574.11 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 164550586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).