(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide

C30H32N6O2 — CID 6047140

IUPAC(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12
InChIInChI=1S/C30H32N6O2/c1-21(2)38-27-8-5-4-7-23(27)9-12-29(37)33-24-10-11-26-25(20-24)22(3)19-28(34-26)35-15-17-36(18-16-35)30-31-13-6-14-32-30/h4-14,19-21H,15-18H2,1-3H3,(H,33,37)/b12-9+
InChIKeyXNBNYWSXBWNQEZ-FMIVXFBMSA-N
MW508.63 g/mol
LogP5.10
Rot. Bonds7

About (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 6047140) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID6047140
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12
InChIInChI=1S/C30H32N6O2/c1-21(2)38-27-8-5-4-7-23(27)9-12-29(37)33-24-10-11-26-25(20-24)22(3)19-28(34-26)35-15-17-36(18-16-35)30-31-13-6-14-32-30/h4-14,19-21H,15-18H2,1-3H3,(H,33,37)/b12-9+
InChIKeyXNBNYWSXBWNQEZ-FMIVXFBMSA-N
XLogP5.10
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
CID 4244682
(E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
CID 6265761
2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 3236794
3-(2,3-dimethoxyphenyl)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
CID 3490612
(Z)-2-methyl-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-phenylprop-2-enamide
CID 46504488
(E)-3-(2-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide
CID 45488246
4-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 6265762
(E)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 46505210
(E)-3-(furan-2-yl)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
CID 6248311
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4662421
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)pyridine-2-carboxamide
CID 4662676
3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide
CID 3266592

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide (CID 6047140) is (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide is Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12.
What is the InChIKey of (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is XNBNYWSXBWNQEZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-21(2)38-27-8-5-4-7-23(27)9-12-29(37)33-24-10-11-26-25(20-24)22(3)19-28(34-26)35-15-17-36(18-16-35)30-31-13-6-14-32-30/h4-14,19-21H,15-18H2,1-3H3,(H,33,37)/b12-9+.
What are the key properties of (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 508.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 6047140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).