1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea

C31H32N6O2 — CID 44528952

IUPAC1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESCCCCC(N)COc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12
InChIInChI=1S/C31H32N6O2/c1-2-3-10-24(32)21-39-28-15-8-14-27-29(22-16-18-33-19-17-22)30(36-37(27)28)23-9-7-13-26(20-23)35-31(38)34-25-11-5-4-6-12-25/h4-9,11-20,24H,2-3,10,21,32H2,1H3,(H2,34,35,38)
InChIKeyDLCTVAZDKCXTQZ-UHFFFAOYSA-N
MW520.64 g/mol
LogP6.60
Rot. Bonds10

About 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea

1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea (PubChem CID 44528952) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
PubChem CID44528952
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESCCCCC(N)COc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12
InChIInChI=1S/C31H32N6O2/c1-2-3-10-24(32)21-39-28-15-8-14-27-29(22-16-18-33-19-17-22)30(36-37(27)28)23-9-7-13-26(20-23)35-31(38)34-25-11-5-4-6-12-25/h4-9,11-20,24H,2-3,10,21,32H2,1H3,(H2,34,35,38)
InChIKeyDLCTVAZDKCXTQZ-UHFFFAOYSA-N
XLogP6.60
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea (CID 44528952) is 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea is CCCCC(N)COc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12.
What is the InChIKey of 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The InChIKey is DLCTVAZDKCXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-2-3-10-24(32)21-39-28-15-8-14-27-29(22-16-18-33-19-17-22)30(36-37(27)28)23-9-7-13-26(20-23)35-31(38)34-25-11-5-4-6-12-25/h4-9,11-20,24H,2-3,10,21,32H2,1H3,(H2,34,35,38).
What are the key properties of 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea has a molecular weight of 520.64 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 44528952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).