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

C32H35N7O2 — CID 24815965

IUPAC3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)23-8-10-25(11-9-23)34-32(40)37(2)3)26-12-13-33-31-27(26)19-29(35-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,4,14-17,20H2,1-3H3,(H,33,35)(H,34,40)
InChIKeyCMWCUAWBNRSCEK-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.71
Rot. Bonds7

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

3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 24815965) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID24815965
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)23-8-10-25(11-9-23)34-32(40)37(2)3)26-12-13-33-31-27(26)19-29(35-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,4,14-17,20H2,1-3H3,(H,33,35)(H,34,40)
InChIKeyCMWCUAWBNRSCEK-UHFFFAOYSA-N
XLogP5.71
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 24815965) is 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is CMWCUAWBNRSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)23-8-10-25(11-9-23)34-32(40)37(2)3)26-12-13-33-31-27(26)19-29(35-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,4,14-17,20H2,1-3H3,(H,33,35)(H,34,40).
What are the key properties of 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 549.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 24815965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).