1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea

C29H28N6O2 — CID 122235218

IUPAC1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESCN1CCN(c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23)CC1
InChIInChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)26-4-2-3-20-19-22(7-10-24(20)26)33-29(36)32-21-5-8-23(9-6-21)37-27-12-14-31-28-25(27)11-13-30-28/h2-14,19H,15-18H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeyWQRGBJPKMNUGRL-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.90
Rot. Bonds5

About 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea

1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (PubChem CID 122235218) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
PubChem CID122235218
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESCN1CCN(c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23)CC1
InChIInChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)26-4-2-3-20-19-22(7-10-24(20)26)33-29(36)32-21-5-8-23(9-6-21)37-27-12-14-31-28-25(27)11-13-30-28/h2-14,19H,15-18H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeyWQRGBJPKMNUGRL-UHFFFAOYSA-N
XLogP5.90
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (CID 122235218) is 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is CN1CCN(c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23)CC1.
What is the InChIKey of 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The InChIKey is WQRGBJPKMNUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)26-4-2-3-20-19-22(7-10-24(20)26)33-29(36)32-21-5-8-23(9-6-21)37-27-12-14-31-28-25(27)11-13-30-28/h2-14,19H,15-18H2,1H3,(H,30,31)(H2,32,33,36).
What are the key properties of 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea has a molecular weight of 492.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is sourced from PubChem (CID 122235218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).