2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol

C29H29ClN8O2 — CID 143569409

IUPAC2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol
SMILESCc1cccc2c(NCCN)nc(-c3ccccc3ONCCNc3ccnc(-c4cc(Cl)ccc4O)n3)nc12
InChIInChI=1S/C29H29ClN8O2/c1-18-5-4-7-21-26(18)37-29(38-27(21)34-14-12-31)20-6-2-3-8-24(20)40-35-16-15-32-25-11-13-33-28(36-25)22-17-19(30)9-10-23(22)39/h2-11,13,17,35,39H,12,14-16,31H2,1H3,(H,32,33,36)(H,34,37,38)
InChIKeyNKATZIMEEHOJEG-UHFFFAOYSA-N
MW557.06 g/mol
LogP4.79
Rot. Bonds11

About 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol

2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol (PubChem CID 143569409) has the molecular formula C29H29ClN8O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol
PubChem CID143569409
Molecular FormulaC29H29ClN8O2
Molecular Weight557.06 g/mol
Exact Mass556.21
IUPAC Name2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol
SMILESCc1cccc2c(NCCN)nc(-c3ccccc3ONCCNc3ccnc(-c4cc(Cl)ccc4O)n3)nc12
InChIInChI=1S/C29H29ClN8O2/c1-18-5-4-7-21-26(18)37-29(38-27(21)34-14-12-31)20-6-2-3-8-24(20)40-35-16-15-32-25-11-13-33-28(36-25)22-17-19(30)9-10-23(22)39/h2-11,13,17,35,39H,12,14-16,31H2,1H3,(H,32,33,36)(H,34,37,38)
InChIKeyNKATZIMEEHOJEG-UHFFFAOYSA-N
XLogP4.79
TPSA143.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.06
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-aminoethylamino)pyrimidin-2-yl]phenol
CID 135874559
N'-[6-chloro-2-(2-methoxyphenyl)quinazolin-4-yl]ethane-1,2-diamine
CID 24860253
4-chloro-2-(2-methoxyphenyl)-8-methylquinazoline
CID 63086198
2-(2-methoxyphenyl)-8-methylquinazolin-4-amine
CID 64983688
N-[2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402780
2-[5-(2-aminoethylamino)pyrimidin-2-yl]phenol
CID 136934611
4-chloro-2-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]phenol
CID 135429513
4-chloro-2-(2-fluoro-6-methylphenyl)phenol
CID 146321741
4-chloro-2-(5-pyrimidin-2-yl-1H-1,2,4-triazol-3-yl)phenol
CID 135429607
4-chloro-2-(5-fluoro-2-methylphenyl)-8-methylquinazoline
CID 63084485
N'-[2-(2-methoxyphenyl)-4,6-dimethylpyrimidin-5-yl]ethane-1,2-diamine
CID 117212505
2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol
CID 719251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol?
The IUPAC name of 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol (CID 143569409) is 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol is Cc1cccc2c(NCCN)nc(-c3ccccc3ONCCNc3ccnc(-c4cc(Cl)ccc4O)n3)nc12.
What is the InChIKey of 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol?
The InChIKey is NKATZIMEEHOJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O2/c1-18-5-4-7-21-26(18)37-29(38-27(21)34-14-12-31)20-6-2-3-8-24(20)40-35-16-15-32-25-11-13-33-28(36-25)22-17-19(30)9-10-23(22)39/h2-11,13,17,35,39H,12,14-16,31H2,1H3,(H,32,33,36)(H,34,37,38).
What are the key properties of 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol?
2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol has a molecular weight of 557.06 g/mol, XLogP of 4.79, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-[4-(2-aminoethylamino)-8-methylquinazolin-2-yl]phenoxy]amino]ethylamino]pyrimidin-2-yl]-4-chlorophenol is sourced from PubChem (CID 143569409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).