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

C24H24N6O — CID 67986352

IUPAC1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C24H24N6O/c31-24(28-19-8-2-1-3-9-19)29-20-10-4-6-17(14-20)18-7-5-13-30(15-18)23-21-11-12-25-22(21)26-16-27-23/h1-4,6,8-12,14,16,18H,5,7,13,15H2,(H,25,26,27)(H2,28,29,31)/t18-/m1/s1
InChIKeyWTGSPWFNBNZLCR-GOSISDBHSA-N
MW412.50 g/mol
LogP4.99
Rot. Bonds4

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

1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986352) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986352
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C24H24N6O/c31-24(28-19-8-2-1-3-9-19)29-20-10-4-6-17(14-20)18-7-5-13-30(15-18)23-21-11-12-25-22(21)26-16-27-23/h1-4,6,8-12,14,16,18H,5,7,13,15H2,(H,25,26,27)(H2,28,29,31)/t18-/m1/s1
InChIKeyWTGSPWFNBNZLCR-GOSISDBHSA-N
XLogP4.99
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986352) is 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(Nc1ccccc1)Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is WTGSPWFNBNZLCR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N6O/c31-24(28-19-8-2-1-3-9-19)29-20-10-4-6-17(14-20)18-7-5-13-30(15-18)23-21-11-12-25-22(21)26-16-27-23/h1-4,6,8-12,14,16,18H,5,7,13,15H2,(H,25,26,27)(H2,28,29,31)/t18-/m1/s1.
What are the key properties of 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 412.50 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).