2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile

C22H17ClF2N8O2 — CID 90235118

IUPAC2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
SMILESCOC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H17ClF2N8O2/c1-35-9-16(29-19-13(8-26)18(27)31-22(28)32-19)20-30-15-4-2-3-14(23)17(15)21(34)33(20)12-6-10(24)5-11(25)7-12/h2-7,16H,9H2,1H3,(H5,27,28,29,31,32)/t16-/m0/s1
InChIKeyNTVQATVDLGWUKP-INIZCTEOSA-N
MW498.88 g/mol
LogP2.94
Rot. Bonds6

About 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90235118) has the molecular formula C22H17ClF2N8O2 and a molecular weight of 498.88 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
PubChem CID90235118
Molecular FormulaC22H17ClF2N8O2
Molecular Weight498.88 g/mol
Exact Mass498.11
IUPAC Name2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
SMILESCOC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H17ClF2N8O2/c1-35-9-16(29-19-13(8-26)18(27)31-22(28)32-19)20-30-15-4-2-3-14(23)17(15)21(34)33(20)12-6-10(24)5-11(25)7-12/h2-7,16H,9H2,1H3,(H5,27,28,29,31,32)/t16-/m0/s1
InChIKeyNTVQATVDLGWUKP-INIZCTEOSA-N
XLogP2.94
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 52.94
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-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile (CID 90235118) is 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile is COC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NTVQATVDLGWUKP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClF2N8O2/c1-35-9-16(29-19-13(8-26)18(27)31-22(28)32-19)20-30-15-4-2-3-14(23)17(15)21(34)33(20)12-6-10(24)5-11(25)7-12/h2-7,16H,9H2,1H3,(H5,27,28,29,31,32)/t16-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 498.88 g/mol, XLogP of 2.94, 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-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90235118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).