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

C26H30N8O2 — CID 44600952

IUPAC1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESCN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIInChI=1S/C26H30N8O2/c1-32(2)12-13-33-11-9-22-24(33)30-23(31-25(22)34-14-16-36-17-15-34)19-5-7-20(8-6-19)28-26(35)29-21-4-3-10-27-18-21/h3-11,18H,12-17H2,1-2H3,(H2,28,29,35)
InChIKeyWGUCCSGXIHCOJQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.54
Rot. Bonds7

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

1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 44600952) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID44600952
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESCN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIInChI=1S/C26H30N8O2/c1-32(2)12-13-33-11-9-22-24(33)30-23(31-25(22)34-14-16-36-17-15-34)19-5-7-20(8-6-19)28-26(35)29-21-4-3-10-27-18-21/h3-11,18H,12-17H2,1-2H3,(H2,28,29,35)
InChIKeyWGUCCSGXIHCOJQ-UHFFFAOYSA-N
XLogP3.54
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-pyridin-3-ylurea?
The IUPAC name of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 44600952) is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21.
What is the InChIKey of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is WGUCCSGXIHCOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-32(2)12-13-33-11-9-22-24(33)30-23(31-25(22)34-14-16-36-17-15-34)19-5-7-20(8-6-19)28-26(35)29-21-4-3-10-27-18-21/h3-11,18H,12-17H2,1-2H3,(H2,28,29,35).
What are the key properties of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 486.58 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-3-ylurea is sourced from PubChem (CID 44600952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).