1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea

C36H35N7O2 — CID 46888686

IUPAC1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C36H35N7O2/c1-2-43-24-32(34(41-43)27-12-14-29(15-13-27)39-36(44)38-28-6-4-3-5-7-28)30-16-17-37-35-31(30)22-33(40-35)26-10-8-25(9-11-26)23-42-18-20-45-21-19-42/h3-17,22,24H,2,18-21,23H2,1H3,(H,37,40)(H2,38,39,44)
InChIKeyCBLIPXTZSVBWET-UHFFFAOYSA-N
MW597.72 g/mol
LogP7.26
Rot. Bonds8

About 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888686) has the molecular formula C36H35N7O2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888686
Molecular FormulaC36H35N7O2
Molecular Weight597.72 g/mol
Exact Mass597.29
IUPAC Name1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C36H35N7O2/c1-2-43-24-32(34(41-43)27-12-14-29(15-13-27)39-36(44)38-28-6-4-3-5-7-28)30-16-17-37-35-31(30)22-33(40-35)26-10-8-25(9-11-26)23-42-18-20-45-21-19-42/h3-17,22,24H,2,18-21,23H2,1H3,(H,37,40)(H2,38,39,44)
InChIKeyCBLIPXTZSVBWET-UHFFFAOYSA-N
XLogP7.26
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888686) is 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is CBLIPXTZSVBWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O2/c1-2-43-24-32(34(41-43)27-12-14-29(15-13-27)39-36(44)38-28-6-4-3-5-7-28)30-16-17-37-35-31(30)22-33(40-35)26-10-8-25(9-11-26)23-42-18-20-45-21-19-42/h3-17,22,24H,2,18-21,23H2,1H3,(H,37,40)(H2,38,39,44).
What are the key properties of 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 597.72 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).