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

C28H32N6O — CID 67986343

IUPAC1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C28H32N6O/c1-28(2,3)23-11-4-5-12-24(23)33-27(35)32-21-10-6-8-19(16-21)20-9-7-15-34(17-20)26-22-13-14-29-25(22)30-18-31-26/h4-6,8,10-14,16,18,20H,7,9,15,17H2,1-3H3,(H,29,30,31)(H2,32,33,35)
InChIKeyQCPACTFNNCNRGM-UHFFFAOYSA-N
MW468.61 g/mol
LogP6.28
Rot. Bonds4

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

1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986343) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986343
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C28H32N6O/c1-28(2,3)23-11-4-5-12-24(23)33-27(35)32-21-10-6-8-19(16-21)20-9-7-15-34(17-20)26-22-13-14-29-25(22)30-18-31-26/h4-6,8,10-14,16,18,20H,7,9,15,17H2,1-3H3,(H,29,30,31)(H2,32,33,35)
InChIKeyQCPACTFNNCNRGM-UHFFFAOYSA-N
XLogP6.28
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986343) is 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is CC(C)(C)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is QCPACTFNNCNRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-28(2,3)23-11-4-5-12-24(23)33-27(35)32-21-10-6-8-19(16-21)20-9-7-15-34(17-20)26-22-13-14-29-25(22)30-18-31-26/h4-6,8,10-14,16,18,20H,7,9,15,17H2,1-3H3,(H,29,30,31)(H2,32,33,35).
What are the key properties of 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 468.61 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).