4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine

C24H24BrN7 — CID 69015341

IUPAC4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine
SMILESCN1CCN(c2cc(-c3ccc4nc(N)nc(Nc5cccc(Br)c5)c4c3)ccn2)CC1
InChIInChI=1S/C24H24BrN7/c1-31-9-11-32(12-10-31)22-14-17(7-8-27-22)16-5-6-21-20(13-16)23(30-24(26)29-21)28-19-4-2-3-18(25)15-19/h2-8,13-15H,9-12H2,1H3,(H3,26,28,29,30)
InChIKeyLMOKEYOWZMPVMA-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.53
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine (PubChem CID 69015341) has the molecular formula C24H24BrN7 and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine
PubChem CID69015341
Molecular FormulaC24H24BrN7
Molecular Weight490.41 g/mol
Exact Mass489.13
IUPAC Name4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine
SMILESCN1CCN(c2cc(-c3ccc4nc(N)nc(Nc5cccc(Br)c5)c4c3)ccn2)CC1
InChIInChI=1S/C24H24BrN7/c1-31-9-11-32(12-10-31)22-14-17(7-8-27-22)16-5-6-21-20(13-16)23(30-24(26)29-21)28-19-4-2-3-18(25)15-19/h2-8,13-15H,9-12H2,1H3,(H3,26,28,29,30)
InChIKeyLMOKEYOWZMPVMA-UHFFFAOYSA-N
XLogP4.53
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine (CID 69015341) is 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine is CN1CCN(c2cc(-c3ccc4nc(N)nc(Nc5cccc(Br)c5)c4c3)ccn2)CC1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine?
The InChIKey is LMOKEYOWZMPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN7/c1-31-9-11-32(12-10-31)22-14-17(7-8-27-22)16-5-6-21-20(13-16)23(30-24(26)29-21)28-19-4-2-3-18(25)15-19/h2-8,13-15H,9-12H2,1H3,(H3,26,28,29,30).
What are the key properties of 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine has a molecular weight of 490.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazoline-2,4-diamine is sourced from PubChem (CID 69015341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).