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

C28H31N7O — CID 67972044

IUPAC1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)/t21-/m0/s1
InChIKeyVCBIBVVLZLAVMF-NRFANRHFSA-N
MW481.60 g/mol
LogP5.59
Rot. Bonds5

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

1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67972044) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67972044
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIInChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)/t21-/m0/s1
InChIKeyVCBIBVVLZLAVMF-NRFANRHFSA-N
XLogP5.59
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67972044) is 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is VCBIBVVLZLAVMF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)/t21-/m0/s1.
What are the key properties of 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 481.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67972044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).