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

C27H20Cl2N10O2 — CID 118571856

IUPAC1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccncc2Cl)c1
InChIInChI=1S/C27H20Cl2N10O2/c1-14(35-24-22-23(32-12-31-22)33-13-34-24)25-37-20-7-3-6-17(28)21(20)26(40)39(25)16-5-2-4-15(10-16)36-27(41)38-19-8-9-30-11-18(19)29/h2-14H,1H3,(H2,30,36,38,41)(H2,31,32,33,34,35)/t14-/m0/s1
InChIKeyRONDXJKAGOGRLT-AWEZNQCLSA-N
MW587.43 g/mol
LogP5.57
Rot. Bonds6

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

1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea (PubChem CID 118571856) 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-[(1S)-1-(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-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
PubChem CID118571856
Molecular FormulaC27H20Cl2N10O2
Molecular Weight587.43 g/mol
Exact Mass586.11
IUPAC Name1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccncc2Cl)c1
InChIInChI=1S/C27H20Cl2N10O2/c1-14(35-24-22-23(32-12-31-22)33-13-34-24)25-37-20-7-3-6-17(28)21(20)26(40)39(25)16-5-2-4-15(10-16)36-27(41)38-19-8-9-30-11-18(19)29/h2-14H,1H3,(H2,30,36,38,41)(H2,31,32,33,34,35)/t14-/m0/s1
InChIKeyRONDXJKAGOGRLT-AWEZNQCLSA-N
XLogP5.57
TPSA155.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.43
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(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-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea (CID 118571856) is 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(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-[(1S)-1-(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-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea is C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccncc2Cl)c1.
What is the InChIKey of 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea?
The InChIKey is RONDXJKAGOGRLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H20Cl2N10O2/c1-14(35-24-22-23(32-12-31-22)33-13-34-24)25-37-20-7-3-6-17(28)21(20)26(40)39(25)16-5-2-4-15(10-16)36-27(41)38-19-8-9-30-11-18(19)29/h2-14H,1H3,(H2,30,36,38,41)(H2,31,32,33,34,35)/t14-/m0/s1.
What are the key properties of 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea?
1-[3-[5-chloro-4-oxo-2-[(1S)-1-(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 5.57, 6 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-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea is sourced from PubChem (CID 118571856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).