7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine

C25H26FN7O — CID 164514616

IUPAC7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cncc(N)c4C)cc3n1)CN(C)CC2
InChIInChI=1S/C25H26FN7O/c1-13-17(9-29-11-19(13)27)16-8-20-18(24(28)23(16)26)10-30-25(31-20)32-21-6-15-12-33(2)5-4-14(15)7-22(21)34-3/h6-11H,4-5,12,27-28H2,1-3H3,(H,30,31,32)
InChIKeyPAZFDNKCPNIOTR-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.04
Rot. Bonds4

About 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine

7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514616) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
PubChem CID164514616
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cncc(N)c4C)cc3n1)CN(C)CC2
InChIInChI=1S/C25H26FN7O/c1-13-17(9-29-11-19(13)27)16-8-20-18(24(28)23(16)26)10-30-25(31-20)32-21-6-15-12-33(2)5-4-14(15)7-22(21)34-3/h6-11H,4-5,12,27-28H2,1-3H3,(H,30,31,32)
InChIKeyPAZFDNKCPNIOTR-UHFFFAOYSA-N
XLogP4.04
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (CID 164514616) is 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cncc(N)c4C)cc3n1)CN(C)CC2.
What is the InChIKey of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The InChIKey is PAZFDNKCPNIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-13-17(9-29-11-19(13)27)16-8-20-18(24(28)23(16)26)10-30-25(31-20)32-21-6-15-12-33(2)5-4-14(15)7-22(21)34-3/h6-11H,4-5,12,27-28H2,1-3H3,(H,30,31,32).
What are the key properties of 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine has a molecular weight of 459.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).