N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H30FN5O3 — CID 157380580

IUPACN-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(CCF)C4)cc3)ncc2OC)c1
InChIInChI=1S/C27H30FN5O3/c1-3-25(34)30-22-5-4-6-23(16-22)36-26-24(35-2)17-29-27(32-26)31-21-9-7-19(8-10-21)15-20-11-13-33(18-20)14-12-28/h3-10,16-17,20H,1,11-15,18H2,2H3,(H,30,34)(H,29,31,32)/t20-/m1/s1
InChIKeyBKVJDJIONDNKCK-HXUWFJFHSA-N
MW491.57 g/mol
LogP4.98
Rot. Bonds11

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

N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 157380580) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID157380580
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC NameN-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(CCF)C4)cc3)ncc2OC)c1
InChIInChI=1S/C27H30FN5O3/c1-3-25(34)30-22-5-4-6-23(16-22)36-26-24(35-2)17-29-27(32-26)31-21-9-7-19(8-10-21)15-20-11-13-33(18-20)14-12-28/h3-10,16-17,20H,1,11-15,18H2,2H3,(H,30,34)(H,29,31,32)/t20-/m1/s1
InChIKeyBKVJDJIONDNKCK-HXUWFJFHSA-N
XLogP4.98
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 156021990
N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 49820120
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53323175
N-[3-[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-3-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53325423
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336240
US9580449, Example A255
CID 71473952
N-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475660
N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475666
2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729109
N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57333995
N-[3-[2-[2-(difluoromethoxy)-4-morpholin-4-ylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57335675
4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
CID 57335813

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 157380580) is N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(CCF)C4)cc3)ncc2OC)c1.
What is the InChIKey of N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is BKVJDJIONDNKCK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-3-25(34)30-22-5-4-6-23(16-22)36-26-24(35-2)17-29-27(32-26)31-21-9-7-19(8-10-21)15-20-11-13-33(18-20)14-12-28/h3-10,16-17,20H,1,11-15,18H2,2H3,(H,30,34)(H,29,31,32)/t20-/m1/s1.
What are the key properties of N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 491.57 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 157380580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).