3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C27H31ClN6O2 — CID 90737479

IUPAC3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCc1ccc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(NCCN3CCN(C)CC3)n2)cc1Cl
InChIInChI=1S/C27H31ClN6O2/c1-19-6-8-22(17-24(19)28)31-27-30-18-23(21-5-3-4-20(16-21)7-9-25(35)36)26(32-27)29-10-11-34-14-12-33(2)13-15-34/h3-9,16-18H,10-15H2,1-2H3,(H,35,36)(H2,29,30,31,32)
InChIKeyCEKOQFPNDVPBLH-UHFFFAOYSA-N
MW507.04 g/mol
LogP4.61
Rot. Bonds9

About 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 90737479) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID90737479
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCc1ccc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(NCCN3CCN(C)CC3)n2)cc1Cl
InChIInChI=1S/C27H31ClN6O2/c1-19-6-8-22(17-24(19)28)31-27-30-18-23(21-5-3-4-20(16-21)7-9-25(35)36)26(32-27)29-10-11-34-14-12-33(2)13-15-34/h3-9,16-18H,10-15H2,1-2H3,(H,35,36)(H2,29,30,31,32)
InChIKeyCEKOQFPNDVPBLH-UHFFFAOYSA-N
XLogP4.61
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 91231090
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-[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-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68647099
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59354114
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354185
3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646932
1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
ethyl (E)-3-[3-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353392
(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59354604
ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 91277476

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 90737479) is 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1ccc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(NCCN3CCN(C)CC3)n2)cc1Cl.
What is the InChIKey of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is CEKOQFPNDVPBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-19-6-8-22(17-24(19)28)31-27-30-18-23(21-5-3-4-20(16-21)7-9-25(35)36)26(32-27)29-10-11-34-14-12-33(2)13-15-34/h3-9,16-18H,10-15H2,1-2H3,(H,35,36)(H2,29,30,31,32).
What are the key properties of 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 507.04 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chloro-4-methylanilino)-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90737479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).