7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine

C26H26FN7 — CID 164514707

IUPAC7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine
SMILESCc1c(N)cncc1-c1cc2nc(Nc3ccc4c(c3)CN(C)CC43CC3)ncc2c(N)c1F
InChIInChI=1S/C26H26FN7/c1-14-18(9-30-11-21(14)28)17-8-22-19(24(29)23(17)27)10-31-25(33-22)32-16-3-4-20-15(7-16)12-34(2)13-26(20)5-6-26/h3-4,7-11H,5-6,12-13,28-29H2,1-2H3,(H,31,32,33)
InChIKeyZRNYHFOMXBFNHO-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.52
Rot. Bonds3

About 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine

7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine (PubChem CID 164514707) has the molecular formula C26H26FN7 and a molecular weight of 455.54 g/mol. Its IUPAC name is 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine
PubChem CID164514707
Molecular FormulaC26H26FN7
Molecular Weight455.54 g/mol
Exact Mass455.22
IUPAC Name7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine
SMILESCc1c(N)cncc1-c1cc2nc(Nc3ccc4c(c3)CN(C)CC43CC3)ncc2c(N)c1F
InChIInChI=1S/C26H26FN7/c1-14-18(9-30-11-21(14)28)17-8-22-19(24(29)23(17)27)10-31-25(33-22)32-16-3-4-20-15(7-16)12-34(2)13-26(20)5-6-26/h3-4,7-11H,5-6,12-13,28-29H2,1-2H3,(H,31,32,33)
InChIKeyZRNYHFOMXBFNHO-UHFFFAOYSA-N
XLogP4.52
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine (CID 164514707) is 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine is Cc1c(N)cncc1-c1cc2nc(Nc3ccc4c(c3)CN(C)CC43CC3)ncc2c(N)c1F.
What is the InChIKey of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine?
The InChIKey is ZRNYHFOMXBFNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7/c1-14-18(9-30-11-21(14)28)17-8-22-19(24(29)23(17)27)10-31-25(33-22)32-16-3-4-20-15(7-16)12-34(2)13-26(20)5-6-26/h3-4,7-11H,5-6,12-13,28-29H2,1-2H3,(H,31,32,33).
What are the key properties of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine?
7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine has a molecular weight of 455.54 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).