4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine

C25H27N7 — CID 170311040

IUPAC4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
SMILESCc1ccncc1-c1ccc(N)c2c(-c3ccc(N4CCN(C)CC4)cc3)nc(N)nc12
InChIInChI=1S/C25H27N7/c1-16-9-10-28-15-20(16)19-7-8-21(26)22-23(29-25(27)30-24(19)22)17-3-5-18(6-4-17)32-13-11-31(2)12-14-32/h3-10,15H,11-14,26H2,1-2H3,(H2,27,29,30)
InChIKeyLEDSBFHRFWVSOH-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.58
Rot. Bonds3

About 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine

4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine (PubChem CID 170311040) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
PubChem CID170311040
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
SMILESCc1ccncc1-c1ccc(N)c2c(-c3ccc(N4CCN(C)CC4)cc3)nc(N)nc12
InChIInChI=1S/C25H27N7/c1-16-9-10-28-15-20(16)19-7-8-21(26)22-23(29-25(27)30-24(19)22)17-3-5-18(6-4-17)32-13-11-31(2)12-14-32/h3-10,15H,11-14,26H2,1-2H3,(H2,27,29,30)
InChIKeyLEDSBFHRFWVSOH-UHFFFAOYSA-N
XLogP3.58
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine (CID 170311040) is 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine is Cc1ccncc1-c1ccc(N)c2c(-c3ccc(N4CCN(C)CC4)cc3)nc(N)nc12.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The InChIKey is LEDSBFHRFWVSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-16-9-10-28-15-20(16)19-7-8-21(26)22-23(29-25(27)30-24(19)22)17-3-5-18(6-4-17)32-13-11-31(2)12-14-32/h3-10,15H,11-14,26H2,1-2H3,(H2,27,29,30).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine has a molecular weight of 425.54 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine is sourced from PubChem (CID 170311040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).