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

C29H42N8O3 — CID 139575948

IUPAC3-[[(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
SMILESCCc1nc(C(N)=O)c(Nc2ccc3c(c2)OC[C@H]2CN(C4CCN(C)CC4)CCN32)nc1NC1CCOCC1
InChIInChI=1S/C29H42N8O3/c1-3-23-28(31-19-8-14-39-15-9-19)34-29(26(33-23)27(30)38)32-20-4-5-24-25(16-20)40-18-22-17-36(12-13-37(22)24)21-6-10-35(2)11-7-21/h4-5,16,19,21-22H,3,6-15,17-18H2,1-2H3,(H2,30,38)(H2,31,32,34)/t22-/m1/s1
InChIKeyTYKREDBQHCWNAE-JOCHJYFZSA-N
MW550.71 g/mol
LogP2.45
Rot. Bonds7

About 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

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 (PubChem CID 139575948) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID139575948
Molecular FormulaC29H42N8O3
Molecular Weight550.71 g/mol
Exact Mass550.34
IUPAC Name3-[[(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
SMILESCCc1nc(C(N)=O)c(Nc2ccc3c(c2)OC[C@H]2CN(C4CCN(C)CC4)CCN32)nc1NC1CCOCC1
InChIInChI=1S/C29H42N8O3/c1-3-23-28(31-19-8-14-39-15-9-19)34-29(26(33-23)27(30)38)32-20-4-5-24-25(16-20)40-18-22-17-36(12-13-37(22)24)21-6-10-35(2)11-7-21/h4-5,16,19,21-22H,3,6-15,17-18H2,1-2H3,(H2,30,38)(H2,31,32,34)/t22-/m1/s1
InChIKeyTYKREDBQHCWNAE-JOCHJYFZSA-N
XLogP2.45
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carboxamide
CID 66643654
3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-oxazol-5-yl)pyrazine-2-carboxamide
CID 168769198
6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655227
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779
3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 91801274
6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 157077863
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
3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769316
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-isocyano-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 88569857
3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655243
3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
CID 168769580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(C(N)=O)c(Nc2ccc3c(c2)OC[C@H]2CN(C4CCN(C)CC4)CCN32)nc1NC1CCOCC1.
What is the InChIKey of 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?
The InChIKey is TYKREDBQHCWNAE-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H42N8O3/c1-3-23-28(31-19-8-14-39-15-9-19)34-29(26(33-23)27(30)38)32-20-4-5-24-25(16-20)40-18-22-17-36(12-13-37(22)24)21-6-10-35(2)11-7-21/h4-5,16,19,21-22H,3,6-15,17-18H2,1-2H3,(H2,30,38)(H2,31,32,34)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).