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

C28H32N8O2 — CID 44601278

IUPAC1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1
InChIInChI=1S/C28H32N8O2/c37-28(31-23-7-10-29-11-8-23)30-22-5-3-21(4-6-22)25-32-26-24(27(33-25)36-17-19-38-20-18-36)9-14-35(26)16-15-34-12-1-2-13-34/h3-11,14H,1-2,12-13,15-20H2,(H2,29,30,31,37)
InChIKeyZPRALLKVXGZIAY-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.07
Rot. Bonds7

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

1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601278) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44601278
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1
InChIInChI=1S/C28H32N8O2/c37-28(31-23-7-10-29-11-8-23)30-22-5-3-21(4-6-22)25-32-26-24(27(33-25)36-17-19-38-20-18-36)9-14-35(26)16-15-34-12-1-2-13-34/h3-11,14H,1-2,12-13,15-20H2,(H2,29,30,31,37)
InChIKeyZPRALLKVXGZIAY-UHFFFAOYSA-N
XLogP4.07
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601278) is 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is ZPRALLKVXGZIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c37-28(31-23-7-10-29-11-8-23)30-22-5-3-21(4-6-22)25-32-26-24(27(33-25)36-17-19-38-20-18-36)9-14-35(26)16-15-34-12-1-2-13-34/h3-11,14H,1-2,12-13,15-20H2,(H2,29,30,31,37).
What are the key properties of 1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 512.62 g/mol, XLogP of 4.07, 7 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-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).