1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea

C25H28N8OS — CID 67971742

IUPAC1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
SMILESO=C(Nc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C25H28N8OS/c34-25(29-19-7-1-2-8-20(19)32-11-3-4-12-32)31-21-15-35-24(30-21)17-6-5-13-33(14-17)23-18-9-10-26-22(18)27-16-28-23/h1-2,7-10,15-17H,3-6,11-14H2,(H,26,27,28)(H2,29,31,34)
InChIKeyYBHOIFQCOAERHP-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.04
Rot. Bonds5

About 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea

1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (PubChem CID 67971742) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
PubChem CID67971742
Molecular FormulaC25H28N8OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC Name1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
SMILESO=C(Nc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C25H28N8OS/c34-25(29-19-7-1-2-8-20(19)32-11-3-4-12-32)31-21-15-35-24(30-21)17-6-5-13-33(14-17)23-18-9-10-26-22(18)27-16-28-23/h1-2,7-10,15-17H,3-6,11-14H2,(H,26,27,28)(H2,29,31,34)
InChIKeyYBHOIFQCOAERHP-UHFFFAOYSA-N
XLogP5.04
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (CID 67971742) is 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is O=C(Nc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1)Nc1ccccc1N1CCCC1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
The InChIKey is YBHOIFQCOAERHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c34-25(29-19-7-1-2-8-20(19)32-11-3-4-12-32)31-21-15-35-24(30-21)17-6-5-13-33(14-17)23-18-9-10-26-22(18)27-16-28-23/h1-2,7-10,15-17H,3-6,11-14H2,(H,26,27,28)(H2,29,31,34).
What are the key properties of 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea has a molecular weight of 488.62 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 67971742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).