8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine

C28H33N9O2 — CID 175017186

About 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine

8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine (PubChem CID 175017186) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine
• PubChem CID: 175017186
• Molecular Formula: C28H33N9O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine
• SMILES: CC(Oc1ccnc(-c2cccc3c(N)nc(Nc4ccc(N5CCNCC5)nc4)nc23)c1)C1CNCCO1
• InChI: InChI=1S/C28H33N9O2/c1-18(24-17-31-11-14-38-24)39-20-7-8-32-23(15-20)21-3-2-4-22-26(21)35-28(36-27(22)29)34-19-5-6-25(33-16-19)37-12-9-30-10-13-37/h2-8,15-16,18,24,30-31H,9-14,17H2,1H3,(H3,29,34,35,36)
• InChIKey: PLHHHPLAARTXHT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 135.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine?

The IUPAC name of 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine (CID 175017186) is 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine.

What is the SMILES notation for 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine?

The canonical SMILES for 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine is CC(Oc1ccnc(-c2cccc3c(N)nc(Nc4ccc(N5CCNCC5)nc4)nc23)c1)C1CNCCO1.

What is the InChIKey of 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine?

The InChIKey is PLHHHPLAARTXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-18(24-17-31-11-14-38-24)39-20-7-8-32-23(15-20)21-3-2-4-22-26(21)35-28(36-27(22)29)34-19-5-6-25(33-16-19)37-12-9-30-10-13-37/h2-8,15-16,18,24,30-31H,9-14,17H2,1H3,(H3,29,34,35,36).

What are the key properties of 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine?

8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine has a molecular weight of 527.63 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-2-N-(6-piperazin-1-yl-3-pyridinyl)quinazoline-2,4-diamine is sourced from PubChem (CID 175017186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).