N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine

C26H24ClN5O3 — CID 11352308

About N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine

N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine (PubChem CID 11352308) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine
• PubChem CID: 11352308
• Molecular Formula: C26H24ClN5O3
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.16
• IUPAC Name: N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine
• SMILES: CN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc5[nH]ccc45)ccc3o2)ccc1Cl
• InChI: InChI=1S/C26H24ClN5O3/c1-32-12-2-3-17(32)15-33-24-13-16(4-6-20(24)27)30-26-31-21-14-18(5-7-23(21)35-26)34-22-9-11-29-25-19(22)8-10-28-25/h4-11,13-14,17H,2-3,12,15H2,1H3,(H,28,29)(H,30,31)/t17-/m0/s1
• InChIKey: BIJITFOSDDPLRR-KRWDZBQOSA-N
• XLogP: 6.37
• TPSA: 88.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine (CID 11352308) is N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine is CN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc5[nH]ccc45)ccc3o2)ccc1Cl.

What is the InChIKey of N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?

The InChIKey is BIJITFOSDDPLRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-32-12-2-3-17(32)15-33-24-13-16(4-6-20(24)27)30-26-31-21-14-18(5-7-23(21)35-26)34-22-9-11-29-25-19(22)8-10-28-25/h4-11,13-14,17H,2-3,12,15H2,1H3,(H,28,29)(H,30,31)/t17-/m0/s1.

What are the key properties of N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?

N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine has a molecular weight of 489.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11352308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).