1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea

C24H21ClN8O2S — CID 118571317

IUPAC1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(-n2c(C(C)Nc3ncnc4scnc34)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C24H21ClN8O2S/c1-3-26-24(35)31-14-6-4-7-15(10-14)33-21(32-17-9-5-8-16(25)18(17)23(33)34)13(2)30-20-19-22(28-11-27-20)36-12-29-19/h4-13H,3H2,1-2H3,(H2,26,31,35)(H,27,28,30)
InChIKeyRQNQHPGJULLOAH-UHFFFAOYSA-N
MW521.01 g/mol
LogP4.75
Rot. Bonds6

About 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea

1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea (PubChem CID 118571317) has the molecular formula C24H21ClN8O2S and a molecular weight of 521.01 g/mol. Its IUPAC name is 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
PubChem CID118571317
Molecular FormulaC24H21ClN8O2S
Molecular Weight521.01 g/mol
Exact Mass520.12
IUPAC Name1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(-n2c(C(C)Nc3ncnc4scnc34)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C24H21ClN8O2S/c1-3-26-24(35)31-14-6-4-7-15(10-14)33-21(32-17-9-5-8-16(25)18(17)23(33)34)13(2)30-20-19-22(28-11-27-20)36-12-29-19/h4-13H,3H2,1-2H3,(H2,26,31,35)(H,27,28,30)
InChIKeyRQNQHPGJULLOAH-UHFFFAOYSA-N
XLogP4.75
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594
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
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 118571909
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
CID 118571382
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
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2H-tetrazol-5-yl)urea
CID 118571746
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea
CID 118571386
4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
CID 118572315
1-[3-[2-[(1S)-1-[(6-amino-5-methylpyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 139566408
5-chloro-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118572567
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea (CID 118571317) is 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(-n2c(C(C)Nc3ncnc4scnc34)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea?
The InChIKey is RQNQHPGJULLOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O2S/c1-3-26-24(35)31-14-6-4-7-15(10-14)33-21(32-17-9-5-8-16(25)18(17)23(33)34)13(2)30-20-19-22(28-11-27-20)36-12-29-19/h4-13H,3H2,1-2H3,(H2,26,31,35)(H,27,28,30).
What are the key properties of 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea?
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea has a molecular weight of 521.01 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 118571317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).