1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C24H23N7O3 — CID 44545849

IUPAC1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C24H23N7O3/c32-14-11-30-10-7-20-22(30)28-21(29-23(20)31-12-15-34-16-13-31)17-1-3-18(4-2-17)26-24(33)27-19-5-8-25-9-6-19/h1-10,14H,11-13,15-16H2,(H2,25,26,27,33)
InChIKeyOGAYOZJQEPKLSG-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.17
Rot. Bonds6

About 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44545849) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44545849
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C24H23N7O3/c32-14-11-30-10-7-20-22(30)28-21(29-23(20)31-12-15-34-16-13-31)17-1-3-18(4-2-17)26-24(33)27-19-5-8-25-9-6-19/h1-10,14H,11-13,15-16H2,(H2,25,26,27,33)
InChIKeyOGAYOZJQEPKLSG-UHFFFAOYSA-N
XLogP3.17
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44545849) is 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is OGAYOZJQEPKLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c32-14-11-30-10-7-20-22(30)28-21(29-23(20)31-12-15-34-16-13-31)17-1-3-18(4-2-17)26-24(33)27-19-5-8-25-9-6-19/h1-10,14H,11-13,15-16H2,(H2,25,26,27,33).
What are the key properties of 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 457.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-morpholin-4-yl-7-(2-oxoethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44545849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).