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

C26H27N7O3 — CID 139575901

IUPAC2-[[(4aS)-3-benzoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc3c(c2)OC[C@@H]2CN(C(=O)c4ccccc4)CCN32)nc1NC1CC1
InChIInChI=1S/C26H27N7O3/c27-23(34)20-13-28-26(31-24(20)29-17-6-7-17)30-18-8-9-21-22(12-18)36-15-19-14-32(10-11-33(19)21)25(35)16-4-2-1-3-5-16/h1-5,8-9,12-13,17,19H,6-7,10-11,14-15H2,(H2,27,34)(H2,28,29,30,31)/t19-/m0/s1
InChIKeyQESOIYDHDZZMGH-IBGZPJMESA-N
MW485.55 g/mol
LogP2.62
Rot. Bonds6

About 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

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 (PubChem CID 139575901) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(4aS)-3-benzoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID139575901
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-[[(4aS)-3-benzoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc3c(c2)OC[C@@H]2CN(C(=O)c4ccccc4)CCN32)nc1NC1CC1
InChIInChI=1S/C26H27N7O3/c27-23(34)20-13-28-26(31-24(20)29-17-6-7-17)30-18-8-9-21-22(12-18)36-15-19-14-32(10-11-33(19)21)25(35)16-4-2-1-3-5-16/h1-5,8-9,12-13,17,19H,6-7,10-11,14-15H2,(H2,27,34)(H2,28,29,30,31)/t19-/m0/s1
InChIKeyQESOIYDHDZZMGH-IBGZPJMESA-N
XLogP2.62
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
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
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
(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175053268
4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
CID 154949415
4-(cyclopropylamino)-2-[3-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 44540822
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
2-[(3-chloro-2H-indazol-5-yl)amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014871
2-[[1-(2-amino-2-oxoethyl)indazol-6-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014951
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CID 163617190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cnc(Nc2ccc3c(c2)OC[C@@H]2CN(C(=O)c4ccccc4)CCN32)nc1NC1CC1.
What is the InChIKey of 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?
The InChIKey is QESOIYDHDZZMGH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N7O3/c27-23(34)20-13-28-26(31-24(20)29-17-6-7-17)30-18-8-9-21-22(12-18)36-15-19-14-32(10-11-33(19)21)25(35)16-4-2-1-3-5-16/h1-5,8-9,12-13,17,19H,6-7,10-11,14-15H2,(H2,27,34)(H2,28,29,30,31)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139575901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).