2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

C21H27N7O4S — CID 139576136

IUPAC2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)N1CCN2c3ccc(Nc4ncc(C(N)=O)c(NC5CC5)n4)cc3OC[C@H]2C1
InChIInChI=1S/C21H27N7O4S/c1-2-33(30,31)27-7-8-28-15(11-27)12-32-18-9-14(5-6-17(18)28)25-21-23-10-16(19(22)29)20(26-21)24-13-3-4-13/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,22,29)(H2,23,24,25,26)/t15-/m1/s1
InChIKeyXACYSAAZYSAJBZ-OAHLLOKOSA-N
MW473.56 g/mol
LogP1.13
Rot. Bonds7

About 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (PubChem CID 139576136) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID139576136
Molecular FormulaC21H27N7O4S
Molecular Weight473.56 g/mol
Exact Mass473.18
IUPAC Name2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)N1CCN2c3ccc(Nc4ncc(C(N)=O)c(NC5CC5)n4)cc3OC[C@H]2C1
InChIInChI=1S/C21H27N7O4S/c1-2-33(30,31)27-7-8-28-15(11-27)12-32-18-9-14(5-6-17(18)28)25-21-23-10-16(19(22)29)20(26-21)24-13-3-4-13/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,22,29)(H2,23,24,25,26)/t15-/m1/s1
InChIKeyXACYSAAZYSAJBZ-OAHLLOKOSA-N
XLogP1.13
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4aS)-3-benzoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 139575901
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939
3-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575948
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
4-(cyclopropylamino)-2-[4-[methyl(propanoyl)amino]anilino]pyrimidine-5-carboxamide
CID 58014826
3-[[(4aR)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575939
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665616
2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44539884
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[[1-(2-amino-2-oxoethyl)indazol-6-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014951

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (CID 139576136) is 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is CCS(=O)(=O)N1CCN2c3ccc(Nc4ncc(C(N)=O)c(NC5CC5)n4)cc3OC[C@H]2C1.
What is the InChIKey of 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The InChIKey is XACYSAAZYSAJBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-2-33(30,31)27-7-8-28-15(11-27)12-32-18-9-14(5-6-17(18)28)25-21-23-10-16(19(22)29)20(26-21)24-13-3-4-13/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,22,29)(H2,23,24,25,26)/t15-/m1/s1.
What are the key properties of 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR)-3-ethylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 139576136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).