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

C24H31N7O — CID 67986399

IUPAC1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(NCC1CCCCN1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C24H31N7O/c32-24(27-14-20-7-1-2-10-25-20)30-19-8-3-5-17(13-19)18-6-4-12-31(15-18)23-21-9-11-26-22(21)28-16-29-23/h3,5,8-9,11,13,16,18,20,25H,1-2,4,6-7,10,12,14-15H2,(H,26,28,29)(H2,27,30,32)
InChIKeyUGSLHOKANJRIRL-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.61
Rot. Bonds5

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

1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986399) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986399
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(NCC1CCCCN1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C24H31N7O/c32-24(27-14-20-7-1-2-10-25-20)30-19-8-3-5-17(13-19)18-6-4-12-31(15-18)23-21-9-11-26-22(21)28-16-29-23/h3,5,8-9,11,13,16,18,20,25H,1-2,4,6-7,10,12,14-15H2,(H,26,28,29)(H2,27,30,32)
InChIKeyUGSLHOKANJRIRL-UHFFFAOYSA-N
XLogP3.61
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986399) is 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(NCC1CCCCN1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is UGSLHOKANJRIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c32-24(27-14-20-7-1-2-10-25-20)30-19-8-3-5-17(13-19)18-6-4-12-31(15-18)23-21-9-11-26-22(21)28-16-29-23/h3,5,8-9,11,13,16,18,20,25H,1-2,4,6-7,10,12,14-15H2,(H,26,28,29)(H2,27,30,32).
What are the key properties of 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 433.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).