2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C23H19ClF2N8O2 — CID 90235272

IUPAC2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cc(C(F)F)cc(-n2c(C(C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H19ClF2N8O2/c1-10(30-20-14(9-27)19(28)32-23(29)33-20)21-31-16-5-3-4-15(24)17(16)22(35)34(21)12-6-11(18(25)26)7-13(8-12)36-2/h3-8,10,18H,1-2H3,(H5,28,29,30,32,33)
InChIKeySBBZJWFSTAJOQS-UHFFFAOYSA-N
MW512.91 g/mol
LogP3.98
Rot. Bonds6

About 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90235272) has the molecular formula C23H19ClF2N8O2 and a molecular weight of 512.91 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90235272
Molecular FormulaC23H19ClF2N8O2
Molecular Weight512.91 g/mol
Exact Mass512.13
IUPAC Name2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cc(C(F)F)cc(-n2c(C(C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H19ClF2N8O2/c1-10(30-20-14(9-27)19(28)32-23(29)33-20)21-31-16-5-3-4-15(24)17(16)22(35)34(21)12-6-11(18(25)26)7-13(8-12)36-2/h3-8,10,18H,1-2H3,(H5,28,29,30,32,33)
InChIKeySBBZJWFSTAJOQS-UHFFFAOYSA-N
XLogP3.98
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90235272) is 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1cc(C(F)F)cc(-n2c(C(C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SBBZJWFSTAJOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N8O2/c1-10(30-20-14(9-27)19(28)32-23(29)33-20)21-31-16-5-3-4-15(24)17(16)22(35)34(21)12-6-11(18(25)26)7-13(8-12)36-2/h3-8,10,18H,1-2H3,(H5,28,29,30,32,33).
What are the key properties of 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 512.91 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90235272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).