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

C25H26N6O2 — CID 67986367

IUPAC1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C25H26N6O2/c1-33-22-10-3-2-9-21(22)30-25(32)29-19-8-4-6-17(14-19)18-7-5-13-31(15-18)24-20-11-12-26-23(20)27-16-28-24/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3,(H,26,27,28)(H2,29,30,32)
InChIKeyBOWFQKBYUJLWBL-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.99
Rot. Bonds5

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

1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986367) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986367
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C25H26N6O2/c1-33-22-10-3-2-9-21(22)30-25(32)29-19-8-4-6-17(14-19)18-7-5-13-31(15-18)24-20-11-12-26-23(20)27-16-28-24/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3,(H,26,27,28)(H2,29,30,32)
InChIKeyBOWFQKBYUJLWBL-UHFFFAOYSA-N
XLogP4.99
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986367) is 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is COc1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is BOWFQKBYUJLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-33-22-10-3-2-9-21(22)30-25(32)29-19-8-4-6-17(14-19)18-7-5-13-31(15-18)24-20-11-12-26-23(20)27-16-28-24/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3,(H,26,27,28)(H2,29,30,32).
What are the key properties of 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 442.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).