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

C29H27N7O3 — CID 46888678

IUPAC1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C29H27N7O3/c37-26(35-14-16-39-17-15-35)19-36-18-25(23-10-12-30-28-24(23)11-13-31-28)27(34-36)20-6-8-22(9-7-20)33-29(38)32-21-4-2-1-3-5-21/h1-13,18H,14-17,19H2,(H,30,31)(H2,32,33,38)
InChIKeyRHDBNLYQAOUIAE-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.60
Rot. Bonds6

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

1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888678) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888678
Molecular FormulaC29H27N7O3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C29H27N7O3/c37-26(35-14-16-39-17-15-35)19-36-18-25(23-10-12-30-28-24(23)11-13-31-28)27(34-36)20-6-8-22(9-7-20)33-29(38)32-21-4-2-1-3-5-21/h1-13,18H,14-17,19H2,(H,30,31)(H2,32,33,38)
InChIKeyRHDBNLYQAOUIAE-UHFFFAOYSA-N
XLogP4.60
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888678) is 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is RHDBNLYQAOUIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c37-26(35-14-16-39-17-15-35)19-36-18-25(23-10-12-30-28-24(23)11-13-31-28)27(34-36)20-6-8-22(9-7-20)33-29(38)32-21-4-2-1-3-5-21/h1-13,18H,14-17,19H2,(H,30,31)(H2,32,33,38).
What are the key properties of 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 521.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).