N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

C28H33IN6O4 — CID 139462728

IUPACN-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)C4CCN(CCOC)C4I)cc3)ncc2OC)c1
InChIInChI=1S/C28H33IN6O4/c1-5-25(36)31-20-7-6-8-22(17-20)39-27-24(38-4)18-30-28(33-27)32-19-9-11-21(12-10-19)34(2)23-13-14-35(26(23)29)15-16-37-3/h5-12,17-18,23,26H,1,13-16H2,2-4H3,(H,31,36)(H,30,32,33)
InChIKeyWWHLQLRXVPESOK-UHFFFAOYSA-N
MW644.51 g/mol
LogP5.06
Rot. Bonds12

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

N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 139462728) has the molecular formula C28H33IN6O4 and a molecular weight of 644.51 g/mol. Its IUPAC name is N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID139462728
Molecular FormulaC28H33IN6O4
Molecular Weight644.51 g/mol
Exact Mass644.16
IUPAC NameN-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)C4CCN(CCOC)C4I)cc3)ncc2OC)c1
InChIInChI=1S/C28H33IN6O4/c1-5-25(36)31-20-7-6-8-22(17-20)39-27-24(38-4)18-30-28(33-27)32-19-9-11-21(12-10-19)34(2)23-13-14-35(26(23)29)15-16-37-3/h5-12,17-18,23,26H,1,13-16H2,2-4H3,(H,31,36)(H,30,32,33)
InChIKeyWWHLQLRXVPESOK-UHFFFAOYSA-N
XLogP5.06
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 157380579
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane
CID 161140380
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
1-methyl-N-[4-[[5-morpholin-4-yl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperidin-1-ium-4-carboxamide
CID 153343423
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 118060883
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
CID 86292116
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 139462728) is N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)C4CCN(CCOC)C4I)cc3)ncc2OC)c1.
What is the InChIKey of N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is WWHLQLRXVPESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33IN6O4/c1-5-25(36)31-20-7-6-8-22(17-20)39-27-24(38-4)18-30-28(33-27)32-19-9-11-21(12-10-19)34(2)23-13-14-35(26(23)29)15-16-37-3/h5-12,17-18,23,26H,1,13-16H2,2-4H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 644.51 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[2-iodo-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 139462728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).