N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate

C60H62N12O5 — CID 159743604

IUPACN-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate
SMILESC=CC(=O)Nc1cccc(-c2c(CO)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2c(COC(C)=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1
InChIInChI=1S/C31H32N6O3.C29H30N6O2/c1-4-28(39)33-26-7-5-6-22(18-26)29-24(20-40-21(2)38)9-8-23-19-32-31(35-30(23)29)34-25-10-12-27(13-11-25)37-16-14-36(3)15-17-37;1-3-26(37)31-24-6-4-5-20(17-24)27-22(19-36)8-7-21-18-30-29(33-28(21)27)32-23-9-11-25(12-10-23)35-15-13-34(2)14-16-35/h4-13,18-19H,1,14-17,20H2,2-3H3,(H,33,39)(H,32,34,35);3-12,17-18,36H,1,13-16,19H2,2H3,(H,31,37)(H,30,32,33)
InChIKeyNCTRGXZLJRLVQO-UHFFFAOYSA-N
MW1031.23 g/mol
LogP9.39
Rot. Bonds15

About N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate

N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate (PubChem CID 159743604) has the molecular formula C60H62N12O5 and a molecular weight of 1031.23 g/mol. Its IUPAC name is N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate.

Molecular Properties

Compound NameN-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate
PubChem CID159743604
Molecular FormulaC60H62N12O5
Molecular Weight1031.23 g/mol
Exact Mass1030.50
IUPAC NameN-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate
SMILESC=CC(=O)Nc1cccc(-c2c(CO)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2c(COC(C)=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1
InChIInChI=1S/C31H32N6O3.C29H30N6O2/c1-4-28(39)33-26-7-5-6-22(18-26)29-24(20-40-21(2)38)9-8-23-19-32-31(35-30(23)29)34-25-10-12-27(13-11-25)37-16-14-36(3)15-17-37;1-3-26(37)31-24-6-4-5-20(17-24)27-22(19-36)8-7-21-18-30-29(33-28(21)27)32-23-9-11-25(12-10-23)35-15-13-34(2)14-16-35/h4-13,18-19H,1,14-17,20H2,2-3H3,(H,33,39)(H,32,34,35);3-12,17-18,36H,1,13-16,19H2,2H3,(H,31,37)(H,30,32,33)
InChIKeyNCTRGXZLJRLVQO-UHFFFAOYSA-N
XLogP9.39
TPSA193.31 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.23
LogP ≤ 59.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate with MolForge

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Related Compounds

N-[3-[2-[4-[2,3-difluoro-4-(2-hydroxypropyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117908864
N-[3-[2-[4-[2,3-difluoro-4-(2-fluoroethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117908946
bis[2-[4-[2,3-difluoro-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl] (Z)-but-2-enedioate
CID 117909178
bis[2-[4-[3-fluoro-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl] (Z)-but-2-enedioate
CID 117909255
N-[3-[2-[4-[2,3-difluoro-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909377
N-[3-[2-[4-[2,3-difluoro-4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909406
N-[2-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 117909588
N-[3-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909677
N-[3-[2-[4-[2,3-difluoro-4-(2-methoxyethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909953
N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910395
N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910500
N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-3-(hydroxymethyl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910544

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate?
The IUPAC name of N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate (CID 159743604) is N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate.
What is the SMILES notation for N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate?
The canonical SMILES for N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate is C=CC(=O)Nc1cccc(-c2c(CO)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.C=CC(=O)Nc1cccc(-c2c(COC(C)=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate?
The InChIKey is NCTRGXZLJRLVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3.C29H30N6O2/c1-4-28(39)33-26-7-5-6-22(18-26)29-24(20-40-21(2)38)9-8-23-19-32-31(35-30(23)29)34-25-10-12-27(13-11-25)37-16-14-36(3)15-17-37;1-3-26(37)31-24-6-4-5-20(17-24)27-22(19-36)8-7-21-18-30-29(33-28(21)27)32-23-9-11-25(12-10-23)35-15-13-34(2)14-16-35/h4-13,18-19H,1,14-17,20H2,2-3H3,(H,33,39)(H,32,34,35);3-12,17-18,36H,1,13-16,19H2,2H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate?
N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate has a molecular weight of 1031.23 g/mol, XLogP of 9.39, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate is sourced from PubChem (CID 159743604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).