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

C30H31N7O2 — CID 159438659

IUPACN-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
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccn4)CCN32)ncc1C
InChIInChI=1S/C30H31N7O2/c1-20-17-33-28(16-25(20)35-24-8-4-3-7-23(24)30(38)31-2)34-21-10-11-26-27(15-21)39-19-22-18-36(13-14-37(22)26)29-9-5-6-12-32-29/h3-12,15-17,22H,13-14,18-19H2,1-2H3,(H,31,38)(H2,33,34,35)
InChIKeyISVPWZKSWGGIFT-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.72
Rot. Bonds6

About 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

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 (PubChem CID 159438659) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID159438659
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC NameN-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
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccn4)CCN32)ncc1C
InChIInChI=1S/C30H31N7O2/c1-20-17-33-28(16-25(20)35-24-8-4-3-7-23(24)30(38)31-2)34-21-10-11-26-27(15-21)39-19-22-18-36(13-14-37(22)26)29-9-5-6-12-32-29/h3-12,15-17,22H,13-14,18-19H2,1-2H3,(H,31,38)(H2,33,34,35)
InChIKeyISVPWZKSWGGIFT-UHFFFAOYSA-N
XLogP4.72
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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-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-[[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
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
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
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920
N-[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]acetamide
CID 138516016
N-methyl-4-[2-(methylcarbamoyl)anilino]-6-[(5-methyl-2-pyridinyl)amino]pyridine-3-carboxamide
CID 118473468
N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142438
2-[[5-methyl-2-(pyridin-3-ylamino)-4-pyridinyl]amino]benzamide
CID 117076911
N-[(4aS)-3-(6-fluoropyridazin-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccn4)CCN32)ncc1C.
What is the InChIKey of 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?
The InChIKey is ISVPWZKSWGGIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-20-17-33-28(16-25(20)35-24-8-4-3-7-23(24)30(38)31-2)34-21-10-11-26-27(15-21)39-19-22-18-36(13-14-37(22)26)29-9-5-6-12-32-29/h3-12,15-17,22H,13-14,18-19H2,1-2H3,(H,31,38)(H2,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 521.63 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159438659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).