N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide

C32H39N7O3 — CID 139313307

IUPACN-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide
SMILESC=CC(=O)N/C(=C/C(Nc1nccc(-c2c3n(c4ccccc24)CCOC3)n1)=C(\C=C)OC)CN(C)CCN1CCC1
InChIInChI=1S/C32H39N7O3/c1-5-29(41-4)26(20-23(34-30(40)6-2)21-37(3)16-17-38-14-9-15-38)36-32-33-13-12-25(35-32)31-24-10-7-8-11-27(24)39-18-19-42-22-28(31)39/h5-8,10-13,20H,1-2,9,14-19,21-22H2,3-4H3,(H,34,40)(H,33,35,36)/b23-20+,29-26-
InChIKeySTMDIXIXUQUCNJ-MAOUDXCRSA-N
MW569.71 g/mol
LogP3.91
Rot. Bonds13

About N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide

N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide (PubChem CID 139313307) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide
PubChem CID139313307
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC NameN-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide
SMILESC=CC(=O)N/C(=C/C(Nc1nccc(-c2c3n(c4ccccc24)CCOC3)n1)=C(\C=C)OC)CN(C)CCN1CCC1
InChIInChI=1S/C32H39N7O3/c1-5-29(41-4)26(20-23(34-30(40)6-2)21-37(3)16-17-38-14-9-15-38)36-32-33-13-12-25(35-32)31-24-10-7-8-11-27(24)39-18-19-42-22-28(31)39/h5-8,10-13,20H,1-2,9,14-19,21-22H2,3-4H3,(H,34,40)(H,33,35,36)/b23-20+,29-26-
InChIKeySTMDIXIXUQUCNJ-MAOUDXCRSA-N
XLogP3.91
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide with MolForge

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Related Compounds

1-N-[2-(aziridin-1-yl)ethyl]-4-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 159530907
N-[3-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-6-[ethyl-[2-(ethylamino)ethyl]amino]-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enamide
CID 163733929
2-[2-amino-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 134303470
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide
CID 163751544
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
N-[5-[[5-cyano-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
CID 159932292
1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
CID 122667010
N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-(1-methylazetidin-3-yl)oxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 160984487
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145316839
10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine
CID 145177339
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide?
The IUPAC name of N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide (CID 139313307) is N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide is C=CC(=O)N/C(=C/C(Nc1nccc(-c2c3n(c4ccccc24)CCOC3)n1)=C(\C=C)OC)CN(C)CCN1CCC1.
What is the InChIKey of N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide?
The InChIKey is STMDIXIXUQUCNJ-MAOUDXCRSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-5-29(41-4)26(20-23(34-30(40)6-2)21-37(3)16-17-38-14-9-15-38)36-32-33-13-12-25(35-32)31-24-10-7-8-11-27(24)39-18-19-42-22-28(31)39/h5-8,10-13,20H,1-2,9,14-19,21-22H2,3-4H3,(H,34,40)(H,33,35,36)/b23-20+,29-26-.
What are the key properties of N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide?
N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide has a molecular weight of 569.71 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-[2-(azetidin-1-yl)ethyl-methylamino]-4-[[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-5-methoxyhepta-2,4,6-trien-2-yl]prop-2-enamide is sourced from PubChem (CID 139313307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).