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

C26H25ClN6O2 — CID 11179315

IUPACN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine
SMILESCN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6[nH]ccc56)ccc4o3)ccc2Cl)CC1
InChIInChI=1S/C26H25ClN6O2/c1-32-10-12-33(13-11-32)16-17-14-18(2-4-21(17)27)30-26-31-22-15-19(3-5-24(22)35-26)34-23-7-9-29-25-20(23)6-8-28-25/h2-9,14-15H,10-13,16H2,1H3,(H,28,29)(H,30,31)
InChIKeyYCFIPAIIPRUSQE-UHFFFAOYSA-N
MW488.98 g/mol
LogP5.64
Rot. Bonds6

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

N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine (PubChem CID 11179315) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine
PubChem CID11179315
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC NameN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine
SMILESCN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6[nH]ccc56)ccc4o3)ccc2Cl)CC1
InChIInChI=1S/C26H25ClN6O2/c1-32-10-12-33(13-11-32)16-17-14-18(2-4-21(17)27)30-26-31-22-15-19(3-5-24(22)35-26)34-23-7-9-29-25-20(23)6-8-28-25/h2-9,14-15H,10-13,16H2,1H3,(H,28,29)(H,30,31)
InChIKeyYCFIPAIIPRUSQE-UHFFFAOYSA-N
XLogP5.64
TPSA82.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine (CID 11179315) is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine is CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6[nH]ccc56)ccc4o3)ccc2Cl)CC1.
What is the InChIKey of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?
The InChIKey is YCFIPAIIPRUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-32-10-12-33(13-11-32)16-17-14-18(2-4-21(17)27)30-26-31-22-15-19(3-5-24(22)35-26)34-23-7-9-29-25-20(23)6-8-28-25/h2-9,14-15H,10-13,16H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine?
N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine has a molecular weight of 488.98 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11179315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).