1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C23H31N7O2 — CID 44601112

IUPAC1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIInChI=1S/C23H31N7O2/c1-4-24-23(31)25-18-7-5-17(6-8-18)20-26-21-19(9-10-29(21)12-11-28(2)3)22(27-20)30-13-15-32-16-14-30/h5-10H,4,11-16H2,1-3H3,(H2,24,25,31)
InChIKeyJLYIHNZUVHORKD-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.64
Rot. Bonds7

About 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 44601112) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID44601112
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIInChI=1S/C23H31N7O2/c1-4-24-23(31)25-18-7-5-17(6-8-18)20-26-21-19(9-10-29(21)12-11-28(2)3)22(27-20)30-13-15-32-16-14-30/h5-10H,4,11-16H2,1-3H3,(H2,24,25,31)
InChIKeyJLYIHNZUVHORKD-UHFFFAOYSA-N
XLogP2.64
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 44601112) is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1.
What is the InChIKey of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is JLYIHNZUVHORKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-4-24-23(31)25-18-7-5-17(6-8-18)20-26-21-19(9-10-29(21)12-11-28(2)3)22(27-20)30-13-15-32-16-14-30/h5-10H,4,11-16H2,1-3H3,(H2,24,25,31).
What are the key properties of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 437.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 44601112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).