N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine

C26H27ClN6O2 — CID 69026128

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine (PubChem CID 69026128) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine
• PubChem CID: 69026128
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine
• SMILES: CN1CCN[C@@H](COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C26H27ClN6O2/c1-33-12-11-29-20(14-33)16-35-24-7-4-6-22-25(24)26(31-17-30-22)32-18-8-9-23(21(27)13-18)34-15-19-5-2-3-10-28-19/h2-10,13,17,20,29H,11-12,14-16H2,1H3,(H,30,31,32)/t20-/m1/s1
• InChIKey: ULXDWGIVYGBSSL-HXUWFJFHSA-N
• XLogP: 4.28
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine (CID 69026128) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine is CN1CCN[C@@H](COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine?

The InChIKey is ULXDWGIVYGBSSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-33-12-11-29-20(14-33)16-35-24-7-4-6-22-25(24)26(31-17-30-22)32-18-8-9-23(21(27)13-18)34-15-19-5-2-3-10-28-19/h2-10,13,17,20,29H,11-12,14-16H2,1H3,(H,30,31,32)/t20-/m1/s1.

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine has a molecular weight of 491.00 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 69026128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).