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

C29H21ClF3N9O2 — CID 118571536

IUPAC1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C29H21ClF3N9O2/c1-15(38-25-23-24(35-13-34-23)36-14-37-25)26-40-21-11-5-9-19(30)22(21)27(43)42(26)17-7-4-6-16(12-17)39-28(44)41-20-10-3-2-8-18(20)29(31,32)33/h2-15H,1H3,(H2,39,41,44)(H2,34,35,36,37,38)/t15-/m0/s1
InChIKeyGYHQBZZLEDLSOP-HNNXBMFYSA-N
MW620.00 g/mol
LogP6.54
Rot. Bonds6

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

1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 118571536) has the molecular formula C29H21ClF3N9O2 and a molecular weight of 620.00 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-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID118571536
Molecular FormulaC29H21ClF3N9O2
Molecular Weight620.00 g/mol
Exact Mass619.15
IUPAC Name1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C29H21ClF3N9O2/c1-15(38-25-23-24(35-13-34-23)36-14-37-25)26-40-21-11-5-9-19(30)22(21)27(43)42(26)17-7-4-6-16(12-17)39-28(44)41-20-10-3-2-8-18(20)29(31,32)33/h2-15H,1H3,(H2,39,41,44)(H2,34,35,36,37,38)/t15-/m0/s1
InChIKeyGYHQBZZLEDLSOP-HNNXBMFYSA-N
XLogP6.54
TPSA142.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.00
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 118571536) is 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]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-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)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-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is GYHQBZZLEDLSOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H21ClF3N9O2/c1-15(38-25-23-24(35-13-34-23)36-14-37-25)26-40-21-11-5-9-19(30)22(21)27(43)42(26)17-7-4-6-16(12-17)39-28(44)41-20-10-3-2-8-18(20)29(31,32)33/h2-15H,1H3,(H2,39,41,44)(H2,34,35,36,37,38)/t15-/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-[2-(trifluoromethyl)phenyl]urea?
1-[3-[5-chloro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 620.00 g/mol, XLogP of 6.54, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118571536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).