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

C22H29N7O2 — CID 44601113

IUPAC1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIInChI=1S/C22H29N7O2/c1-23-22(30)24-17-6-4-16(5-7-17)19-25-20-18(8-9-28(20)11-10-27(2)3)21(26-19)29-12-14-31-15-13-29/h4-9H,10-15H2,1-3H3,(H2,23,24,30)
InChIKeyGZXCZVWLOARPPL-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.25
Rot. Bonds6

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

1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 44601113) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID44601113
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIInChI=1S/C22H29N7O2/c1-23-22(30)24-17-6-4-16(5-7-17)19-25-20-18(8-9-28(20)11-10-27(2)3)21(26-19)29-12-14-31-15-13-29/h4-9H,10-15H2,1-3H3,(H2,23,24,30)
InChIKeyGZXCZVWLOARPPL-UHFFFAOYSA-N
XLogP2.25
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.25
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-methylurea?
The IUPAC name of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea (CID 44601113) is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=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-methylurea?
The InChIKey is GZXCZVWLOARPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-23-22(30)24-17-6-4-16(5-7-17)19-25-20-18(8-9-28(20)11-10-27(2)3)21(26-19)29-12-14-31-15-13-29/h4-9H,10-15H2,1-3H3,(H2,23,24,30).
What are the key properties of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 423.52 g/mol, XLogP of 2.25, 6 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-methylurea is sourced from PubChem (CID 44601113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).