5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C32H31ClN6O — CID 143775037

IUPAC5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCCC=C(NC)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cnc5ccccc5c4)n3)cc2C)cc1
InChIInChI=1S/C32H31ClN6O/c1-5-8-27(34-3)22-13-11-21(12-14-22)25-17-30(40-4)29(15-20(25)2)38-32-36-19-26(33)31(39-32)37-24-16-23-9-6-7-10-28(23)35-18-24/h6-19,34H,5H2,1-4H3,(H2,36,37,38,39)
InChIKeyPWOZTIDFOUAUTM-UHFFFAOYSA-N
MW551.09 g/mol
LogP8.12
Rot. Bonds9

About 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 143775037) has the molecular formula C32H31ClN6O and a molecular weight of 551.09 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID143775037
Molecular FormulaC32H31ClN6O
Molecular Weight551.09 g/mol
Exact Mass550.22
IUPAC Name5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCCC=C(NC)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cnc5ccccc5c4)n3)cc2C)cc1
InChIInChI=1S/C32H31ClN6O/c1-5-8-27(34-3)22-13-11-21(12-14-22)25-17-30(40-4)29(15-20(25)2)38-32-36-19-26(33)31(39-32)37-24-16-23-9-6-7-10-28(23)35-18-24/h6-19,34H,5H2,1-4H3,(H2,36,37,38,39)
InChIKeyPWOZTIDFOUAUTM-UHFFFAOYSA-N
XLogP8.12
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
CID 143694729
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
CID 89203301
methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
CID 25265404
2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 59764481
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22060571
N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
CID 25160284
(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 121371233
4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide
CID 71028865
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25254124
4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 143775013

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 143775037) is 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is CCC=C(NC)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cnc5ccccc5c4)n3)cc2C)cc1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is PWOZTIDFOUAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O/c1-5-8-27(34-3)22-13-11-21(12-14-22)25-17-30(40-4)29(15-20(25)2)38-32-36-19-26(33)31(39-32)37-24-16-23-9-6-7-10-28(23)35-18-24/h6-19,34H,5H2,1-4H3,(H2,36,37,38,39).
What are the key properties of 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 551.09 g/mol, XLogP of 8.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 143775037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).