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

C28H29N7O — CID 46237019

IUPAC1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C28H29N7O/c1-4-35-18-25(23-14-15-29-27-24(23)16-22(30-27)17-34(2)3)26(33-35)19-10-12-21(13-11-19)32-28(36)31-20-8-6-5-7-9-20/h5-16,18H,4,17H2,1-3H3,(H,29,30)(H2,31,32,36)
InChIKeyBTQCPHBDUJMLMF-UHFFFAOYSA-N
MW479.59 g/mol
LogP5.82
Rot. Bonds7

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

1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46237019) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46237019
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C28H29N7O/c1-4-35-18-25(23-14-15-29-27-24(23)16-22(30-27)17-34(2)3)26(33-35)19-10-12-21(13-11-19)32-28(36)31-20-8-6-5-7-9-20/h5-16,18H,4,17H2,1-3H3,(H,29,30)(H2,31,32,36)
InChIKeyBTQCPHBDUJMLMF-UHFFFAOYSA-N
XLogP5.82
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.82
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-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 46237019) is 1-[4-[4-[2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(CN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is BTQCPHBDUJMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-4-35-18-25(23-14-15-29-27-24(23)16-22(30-27)17-34(2)3)26(33-35)19-10-12-21(13-11-19)32-28(36)31-20-8-6-5-7-9-20/h5-16,18H,4,17H2,1-3H3,(H,29,30)(H2,31,32,36).
What are the key properties of 1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 479.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46237019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).