N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

C29H36N6O4 — CID 118060481

IUPACN-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(CC)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1
InChIInChI=1S/C29H36N6O4/c1-5-27(36)31-22-8-7-9-25(18-22)39-28-26(38-4)19-30-29(33-28)32-21-10-12-23(13-11-21)35(6-2)24-14-15-34(20-24)16-17-37-3/h5,7-13,18-19,24H,1,6,14-17,20H2,2-4H3,(H,31,36)(H,30,32,33)/t24-/m0/s1
InChIKeyLSEYCKDOHSBKQL-DEOSSOPVSA-N
MW532.65 g/mol
LogP4.69
Rot. Bonds13

About N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 118060481) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID118060481
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC NameN-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(CC)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1
InChIInChI=1S/C29H36N6O4/c1-5-27(36)31-22-8-7-9-25(18-22)39-28-26(38-4)19-30-29(33-28)32-21-10-12-23(13-11-21)35(6-2)24-14-15-34(20-24)16-17-37-3/h5,7-13,18-19,24H,1,6,14-17,20H2,2-4H3,(H,31,36)(H,30,32,33)/t24-/m0/s1
InChIKeyLSEYCKDOHSBKQL-DEOSSOPVSA-N
XLogP4.69
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 118060481) is N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(CC)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1.
What is the InChIKey of N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is LSEYCKDOHSBKQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-5-27(36)31-22-8-7-9-25(18-22)39-28-26(38-4)19-30-29(33-28)32-21-10-12-23(13-11-21)35(6-2)24-14-15-34(20-24)16-17-37-3/h5,7-13,18-19,24H,1,6,14-17,20H2,2-4H3,(H,31,36)(H,30,32,33)/t24-/m0/s1.
What are the key properties of N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 532.65 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[ethyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 118060481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).