1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

C34H33N7O — CID 24815963

IUPAC1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C34H33N7O/c1-4-41-22-30(32(39-41)24-13-15-27(16-14-24)37-34(42)36-26-11-6-5-7-12-26)28-17-18-35-33-29(28)20-31(38-33)25-10-8-9-23(19-25)21-40(2)3/h5-20,22H,4,21H2,1-3H3,(H,35,38)(H2,36,37,42)
InChIKeyCRVFIGQYZIENPM-UHFFFAOYSA-N
MW555.69 g/mol
LogP7.49
Rot. Bonds8

About 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 24815963) has the molecular formula C34H33N7O and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID24815963
Molecular FormulaC34H33N7O
Molecular Weight555.69 g/mol
Exact Mass555.27
IUPAC Name1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C34H33N7O/c1-4-41-22-30(32(39-41)24-13-15-27(16-14-24)37-34(42)36-26-11-6-5-7-12-26)28-17-18-35-33-29(28)20-31(38-33)25-10-8-9-23(19-25)21-40(2)3/h5-20,22H,4,21H2,1-3H3,(H,35,38)(H2,36,37,42)
InChIKeyCRVFIGQYZIENPM-UHFFFAOYSA-N
XLogP7.49
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 24815963) is 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is CRVFIGQYZIENPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O/c1-4-41-22-30(32(39-41)24-13-15-27(16-14-24)37-34(42)36-26-11-6-5-7-12-26)28-17-18-35-33-29(28)20-31(38-33)25-10-8-9-23(19-25)21-40(2)3/h5-20,22H,4,21H2,1-3H3,(H,35,38)(H2,36,37,42).
What are the key properties of 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 555.69 g/mol, XLogP of 7.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 24815963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).