ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate

C25H24ClFN4O3 — CID 91277476

IUPACethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N[C@H]2CCOC2)c1
InChIInChI=1S/C25H24ClFN4O3/c1-2-34-23(32)9-6-16-4-3-5-17(12-16)20-14-28-25(30-18-7-8-22(27)21(26)13-18)31-24(20)29-19-10-11-33-15-19/h3-9,12-14,19H,2,10-11,15H2,1H3,(H2,28,29,30,31)/t19-/m0/s1
InChIKeyVCGYJFHWKSRMSO-IBGZPJMESA-N
MW482.94 g/mol
LogP5.46
Rot. Bonds8

About ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 91277476) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID91277476
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Nameethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N[C@H]2CCOC2)c1
InChIInChI=1S/C25H24ClFN4O3/c1-2-34-23(32)9-6-16-4-3-5-17(12-16)20-14-28-25(30-18-7-8-22(27)21(26)13-18)31-24(20)29-19-10-11-33-15-19/h3-9,12-14,19H,2,10-11,15H2,1H3,(H2,28,29,30,31)/t19-/m0/s1
InChIKeyVCGYJFHWKSRMSO-IBGZPJMESA-N
XLogP5.46
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 55.46
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

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59354437
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59354114
ethyl (E)-3-[3-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353392
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353625
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353286
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 59354541
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646707
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465
3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68647099
3-[3-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646663
3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 90737479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 91277476) is ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N[C@H]2CCOC2)c1.
What is the InChIKey of ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is VCGYJFHWKSRMSO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-2-34-23(32)9-6-16-4-3-5-17(12-16)20-14-28-25(30-18-7-8-22(27)21(26)13-18)31-24(20)29-19-10-11-33-15-19/h3-9,12-14,19H,2,10-11,15H2,1H3,(H2,28,29,30,31)/t19-/m0/s1.
What are the key properties of ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 482.94 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 91277476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).