1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea

C27H20Cl2N10O2 — CID 139556614

IUPAC1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
SMILESO=C(Nc1cccc(-n2c(CCNc3ncnc4nc[nH]c34)nc3cccc(Cl)c3c2=O)c1)Nc1ccncc1Cl
InChIInChI=1S/C27H20Cl2N10O2/c28-17-5-2-6-20-22(17)26(40)39(21(37-20)8-10-31-24-23-25(33-13-32-23)35-14-34-24)16-4-1-3-15(11-16)36-27(41)38-19-7-9-30-12-18(19)29/h1-7,9,11-14H,8,10H2,(H2,30,36,38,41)(H2,31,32,33,34,35)
InChIKeyHIYZHUGIQGBTLD-UHFFFAOYSA-N
MW587.43 g/mol
LogP5.05
Rot. Bonds7

About 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea

1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea (PubChem CID 139556614) has the molecular formula C27H20Cl2N10O2 and a molecular weight of 587.43 g/mol. Its IUPAC name is 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
PubChem CID139556614
Molecular FormulaC27H20Cl2N10O2
Molecular Weight587.43 g/mol
Exact Mass586.11
IUPAC Name1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
SMILESO=C(Nc1cccc(-n2c(CCNc3ncnc4nc[nH]c34)nc3cccc(Cl)c3c2=O)c1)Nc1ccncc1Cl
InChIInChI=1S/C27H20Cl2N10O2/c28-17-5-2-6-20-22(17)26(40)39(21(37-20)8-10-31-24-23-25(33-13-32-23)35-14-34-24)16-4-1-3-15(11-16)36-27(41)38-19-7-9-30-12-18(19)29/h1-7,9,11-14H,8,10H2,(H2,30,36,38,41)(H2,31,32,33,34,35)
InChIKeyHIYZHUGIQGBTLD-UHFFFAOYSA-N
XLogP5.05
TPSA155.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.43
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[5-chloro-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
CID 118571859
5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 123870667
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide
CID 137368152
CID 87729254
CID 87729254
2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236763
2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236305
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 102593962
2-[5-chloro-3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90237261
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea?
The IUPAC name of 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea (CID 139556614) is 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea?
The canonical SMILES for 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea is O=C(Nc1cccc(-n2c(CCNc3ncnc4nc[nH]c34)nc3cccc(Cl)c3c2=O)c1)Nc1ccncc1Cl.
What is the InChIKey of 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea?
The InChIKey is HIYZHUGIQGBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N10O2/c28-17-5-2-6-20-22(17)26(40)39(21(37-20)8-10-31-24-23-25(33-13-32-23)35-14-34-24)16-4-1-3-15(11-16)36-27(41)38-19-7-9-30-12-18(19)29/h1-7,9,11-14H,8,10H2,(H2,30,36,38,41)(H2,31,32,33,34,35).
What are the key properties of 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea?
1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea has a molecular weight of 587.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea is sourced from PubChem (CID 139556614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).