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

C32H35N7O2 — CID 46888773

IUPAC1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1
InChIInChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
InChIKeyDWMNINPORGJSKR-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.75
Rot. Bonds8

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

1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (PubChem CID 46888773) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
PubChem CID46888773
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1
InChIInChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
InChIKeyDWMNINPORGJSKR-UHFFFAOYSA-N
XLogP5.75
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (CID 46888773) is 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1.
What is the InChIKey of 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
The InChIKey is DWMNINPORGJSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40).
What are the key properties of 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea has a molecular weight of 549.68 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 46888773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).