4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine

C26H17F2N9O2 — CID 68778134

IUPAC4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine
SMILESCc1ccc2c(Nc3ccc4c(c3)OC(F)(F)O4)ncnc2c1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C26H17F2N9O2/c1-13-4-6-16-20(30-10-33-24(16)36-14-5-7-17-18(9-14)39-26(27,28)38-17)19(13)37-23-15(3-2-8-29-23)21-22-25(34-11-31-21)35-12-32-22/h2-12H,1H3,(H,29,37)(H,30,33,36)(H,31,32,34,35)
InChIKeyXUDVCMDAKNXBSJ-UHFFFAOYSA-N
MW525.48 g/mol
LogP5.48
Rot. Bonds5

About 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine

4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine (PubChem CID 68778134) has the molecular formula C26H17F2N9O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine
PubChem CID68778134
Molecular FormulaC26H17F2N9O2
Molecular Weight525.48 g/mol
Exact Mass525.15
IUPAC Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine
SMILESCc1ccc2c(Nc3ccc4c(c3)OC(F)(F)O4)ncnc2c1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C26H17F2N9O2/c1-13-4-6-16-20(30-10-33-24(16)36-14-5-7-17-18(9-14)39-26(27,28)38-17)19(13)37-23-15(3-2-8-29-23)21-22-25(34-11-31-21)35-12-32-22/h2-12H,1H3,(H,29,37)(H,30,33,36)(H,31,32,34,35)
InChIKeyXUDVCMDAKNXBSJ-UHFFFAOYSA-N
XLogP5.48
TPSA135.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine?
The IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine (CID 68778134) is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine is Cc1ccc2c(Nc3ccc4c(c3)OC(F)(F)O4)ncnc2c1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine?
The InChIKey is XUDVCMDAKNXBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N9O2/c1-13-4-6-16-20(30-10-33-24(16)36-14-5-7-17-18(9-14)39-26(27,28)38-17)19(13)37-23-15(3-2-8-29-23)21-22-25(34-11-31-21)35-12-32-22/h2-12H,1H3,(H,29,37)(H,30,33,36)(H,31,32,34,35).
What are the key properties of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine?
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine has a molecular weight of 525.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine is sourced from PubChem (CID 68778134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).