2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide

C30H36N6O3 — CID 158154060

IUPAC2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C
InChIInChI=1S/C30H36N6O3/c1-20-17-32-29(16-26(20)34-25-6-4-3-5-24(25)30(37)31-2)33-21-7-8-27-28(15-21)39-19-23-18-35(11-12-36(23)27)22-9-13-38-14-10-22/h3-8,15-17,22-23H,9-14,18-19H2,1-2H3,(H,31,37)(H2,32,33,34)/t23-/m0/s1
InChIKeyZSWUWZOPYMKXBD-QHCPKHFHSA-N
MW528.66 g/mol
LogP4.30
Rot. Bonds6

About 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide

2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 158154060) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID158154060
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C
InChIInChI=1S/C30H36N6O3/c1-20-17-32-29(16-26(20)34-25-6-4-3-5-24(25)30(37)31-2)33-21-7-8-27-28(15-21)39-19-23-18-35(11-12-36(23)27)22-9-13-38-14-10-22/h3-8,15-17,22-23H,9-14,18-19H2,1-2H3,(H,31,37)(H2,32,33,34)/t23-/m0/s1
InChIKeyZSWUWZOPYMKXBD-QHCPKHFHSA-N
XLogP4.30
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
CID 159438659
2-[[2-[(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(3-methyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-3-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
CID 160837681
(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane
CID 159710475
N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 139576149
N-methyl-2-[[2-[(3-pyridin-3-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 139575861
2-N-[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140105
N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 142373689
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
1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
CID 138515980
1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea
CID 138516017
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920
1-[3-[(4aS)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 164771626

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide (CID 158154060) is 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C.
What is the InChIKey of 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is ZSWUWZOPYMKXBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20-17-32-29(16-26(20)34-25-6-4-3-5-24(25)30(37)31-2)33-21-7-8-27-28(15-21)39-19-23-18-35(11-12-36(23)27)22-9-13-38-14-10-22/h3-8,15-17,22-23H,9-14,18-19H2,1-2H3,(H,31,37)(H2,32,33,34)/t23-/m0/s1.
What are the key properties of 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 528.66 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 158154060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).