ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate

C29H33N7O4 — CID 162515198

IUPACethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C(NC)C(=O)OCC
InChIInChI=1S/C29H33N7O4/c1-7-26(37)32-21-15-22(25(39-6)16-24(21)36(5)27(30-3)28(38)40-8-2)34-29-31-14-13-20(33-29)19-17-35(4)23-12-10-9-11-18(19)23/h7,9-17,27,30H,1,8H2,2-6H3,(H,32,37)(H,31,33,34)
InChIKeyAEZFKRLSJBVGQU-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.06
Rot. Bonds11

About ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate

ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate (PubChem CID 162515198) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
PubChem CID162515198
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Nameethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C(NC)C(=O)OCC
InChIInChI=1S/C29H33N7O4/c1-7-26(37)32-21-15-22(25(39-6)16-24(21)36(5)27(30-3)28(38)40-8-2)34-29-31-14-13-20(33-29)19-17-35(4)23-12-10-9-11-18(19)23/h7,9-17,27,30H,1,8H2,2-6H3,(H,32,37)(H,31,33,34)
InChIKeyAEZFKRLSJBVGQU-UHFFFAOYSA-N
XLogP4.06
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
CID 145016786
CID 145016786
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
CID 170567939
CID 170567939
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171103742
N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121404184
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;5-methoxy-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;prop-2-enoyl chloride
CID 161172953
N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
CID 176522264
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 ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate?
The IUPAC name of ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate (CID 162515198) is ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate.
What is the SMILES notation for ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate?
The canonical SMILES for ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C(NC)C(=O)OCC.
What is the InChIKey of ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate?
The InChIKey is AEZFKRLSJBVGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-7-26(37)32-21-15-22(25(39-6)16-24(21)36(5)27(30-3)28(38)40-8-2)34-29-31-14-13-20(33-29)19-17-35(4)23-12-10-9-11-18(19)23/h7,9-17,27,30H,1,8H2,2-6H3,(H,32,37)(H,31,33,34).
What are the key properties of ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate?
ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate has a molecular weight of 543.63 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate is sourced from PubChem (CID 162515198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).