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

C26H29N7O4 — CID 46206784

IUPAC1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCOC(Cn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21)OC
InChIInChI=1S/C26H29N7O4/c1-35-22(36-2)17-33-12-9-21-24(32-13-15-37-16-14-32)30-23(31-25(21)33)18-3-5-19(6-4-18)28-26(34)29-20-7-10-27-11-8-20/h3-12,22H,13-17H2,1-2H3,(H2,27,28,29,34)
InChIKeyWTSKLBVBUJRZSO-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.59
Rot. Bonds8

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

1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 46206784) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID46206784
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCOC(Cn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21)OC
InChIInChI=1S/C26H29N7O4/c1-35-22(36-2)17-33-12-9-21-24(32-13-15-37-16-14-32)30-23(31-25(21)33)18-3-5-19(6-4-18)28-26(34)29-20-7-10-27-11-8-20/h3-12,22H,13-17H2,1-2H3,(H2,27,28,29,34)
InChIKeyWTSKLBVBUJRZSO-UHFFFAOYSA-N
XLogP3.59
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 46206784) is 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is COC(Cn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21)OC.
What is the InChIKey of 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is WTSKLBVBUJRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-35-22(36-2)17-33-12-9-21-24(32-13-15-37-16-14-32)30-23(31-25(21)33)18-3-5-19(6-4-18)28-26(34)29-20-7-10-27-11-8-20/h3-12,22H,13-17H2,1-2H3,(H2,27,28,29,34).
What are the key properties of 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 503.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 46206784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).