4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol

C27H28ClN5O2 — CID 54769768

IUPAC4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol
SMILESCc1cc(Nc2ncc3cc(-c4cc(O)ccc4Cl)ccc3n2)cc(N2CCN(CCO)CC2)c1
InChIInChI=1S/C27H28ClN5O2/c1-18-12-21(15-22(13-18)33-8-6-32(7-9-33)10-11-34)30-27-29-17-20-14-19(2-5-26(20)31-27)24-16-23(35)3-4-25(24)28/h2-5,12-17,34-35H,6-11H2,1H3,(H,29,30,31)
InChIKeyDQZCJUXHDWSGHN-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.82
Rot. Bonds6

About 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol

4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol (PubChem CID 54769768) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol
PubChem CID54769768
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol
SMILESCc1cc(Nc2ncc3cc(-c4cc(O)ccc4Cl)ccc3n2)cc(N2CCN(CCO)CC2)c1
InChIInChI=1S/C27H28ClN5O2/c1-18-12-21(15-22(13-18)33-8-6-32(7-9-33)10-11-34)30-27-29-17-20-14-19(2-5-26(20)31-27)24-16-23(35)3-4-25(24)28/h2-5,12-17,34-35H,6-11H2,1H3,(H,29,30,31)
InChIKeyDQZCJUXHDWSGHN-UHFFFAOYSA-N
XLogP4.82
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
CID 46831215
[3-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]methanediol
CID 66587048
[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 46832078
2-[4-[3-[[5-chloro-4-(6-chloro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol
CID 135280695
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 118982365
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11526872
2-(4-bromoanilino)quinazolin-6-ol
CID 59254881
2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
CID 172956252
4-chloro-3-[2-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
CID 54755443
N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911770
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol?
The IUPAC name of 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol (CID 54769768) is 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol.
What is the SMILES notation for 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol?
The canonical SMILES for 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol is Cc1cc(Nc2ncc3cc(-c4cc(O)ccc4Cl)ccc3n2)cc(N2CCN(CCO)CC2)c1.
What is the InChIKey of 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol?
The InChIKey is DQZCJUXHDWSGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-18-12-21(15-22(13-18)33-8-6-32(7-9-33)10-11-34)30-27-29-17-20-14-19(2-5-26(20)31-27)24-16-23(35)3-4-25(24)28/h2-5,12-17,34-35H,6-11H2,1H3,(H,29,30,31).
What are the key properties of 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol?
4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol has a molecular weight of 490.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol is sourced from PubChem (CID 54769768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).