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

C32H41N7O3 — CID 163733929

IUPACN-[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
SMILESC=CC(=O)NC1=CC(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)C(C)(OC)C=C1N(CC)CCNCC
InChIInChI=1S/C32H41N7O3/c1-6-29(40)35-24-19-28(32(4,41-5)20-26(24)38(8-3)16-15-33-7-2)37-31-34-14-13-23(36-31)30-22-11-9-10-12-25(22)39-17-18-42-21-27(30)39/h6,9-14,19-20,28,33H,1,7-8,15-18,21H2,2-5H3,(H,35,40)(H,34,36,37)
InChIKeyLBZCEKAUHIWHIF-UHFFFAOYSA-N
MW571.73 g/mol
LogP3.83
Rot. Bonds12

About 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

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 (PubChem CID 163733929) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163733929
Molecular FormulaC32H41N7O3
Molecular Weight571.73 g/mol
Exact Mass571.33
IUPAC NameN-[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
SMILESC=CC(=O)NC1=CC(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)C(C)(OC)C=C1N(CC)CCNCC
InChIInChI=1S/C32H41N7O3/c1-6-29(40)35-24-19-28(32(4,41-5)20-26(24)38(8-3)16-15-33-7-2)37-31-34-14-13-23(36-31)30-22-11-9-10-12-25(22)39-17-18-42-21-27(30)39/h6,9-14,19-20,28,33H,1,7-8,15-18,21H2,2-5H3,(H,35,40)(H,34,36,37)
InChIKeyLBZCEKAUHIWHIF-UHFFFAOYSA-N
XLogP3.83
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 139313549
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-[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-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171103742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC1=CC(Nc2nccc(-c3c4n(c5ccccc35)CCOC4)n2)C(C)(OC)C=C1N(CC)CCNCC.
What is the InChIKey of 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?
The InChIKey is LBZCEKAUHIWHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-6-29(40)35-24-19-28(32(4,41-5)20-26(24)38(8-3)16-15-33-7-2)37-31-34-14-13-23(36-31)30-22-11-9-10-12-25(22)39-17-18-42-21-27(30)39/h6,9-14,19-20,28,33H,1,7-8,15-18,21H2,2-5H3,(H,35,40)(H,34,36,37).
What are the key properties of 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?
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 has a molecular weight of 571.73 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163733929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).