2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline

C22H16ClN5O2 — CID 177382952

IUPAC2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline
SMILESCOc1cc(OC)cc(-c2ccc3nc(-n4ccc5cnc(Cl)nc54)ncc3c2)c1
InChIInChI=1S/C22H16ClN5O2/c1-29-17-8-15(9-18(10-17)30-2)13-3-4-19-16(7-13)12-25-22(26-19)28-6-5-14-11-24-21(23)27-20(14)28/h3-12H,1-2H3
InChIKeyMMQMGRGIZFPBSA-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.70
Rot. Bonds4

About 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline

2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline (PubChem CID 177382952) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline.

Molecular Properties

Compound Name2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline
PubChem CID177382952
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline
SMILESCOc1cc(OC)cc(-c2ccc3nc(-n4ccc5cnc(Cl)nc54)ncc3c2)c1
InChIInChI=1S/C22H16ClN5O2/c1-29-17-8-15(9-18(10-17)30-2)13-3-4-19-16(7-13)12-25-22(26-19)28-6-5-14-11-24-21(23)27-20(14)28/h3-12H,1-2H3
InChIKeyMMQMGRGIZFPBSA-UHFFFAOYSA-N
XLogP4.70
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline?
The IUPAC name of 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline (CID 177382952) is 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline.
What is the SMILES notation for 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline?
The canonical SMILES for 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline is COc1cc(OC)cc(-c2ccc3nc(-n4ccc5cnc(Cl)nc54)ncc3c2)c1.
What is the InChIKey of 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline?
The InChIKey is MMQMGRGIZFPBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c1-29-17-8-15(9-18(10-17)30-2)13-3-4-19-16(7-13)12-25-22(26-19)28-6-5-14-11-24-21(23)27-20(14)28/h3-12H,1-2H3.
What are the key properties of 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline?
2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline has a molecular weight of 417.86 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-(3,5-dimethoxyphenyl)quinazoline is sourced from PubChem (CID 177382952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).