1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea

C27H33N7O — CID 67088464

IUPAC1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C27H33N7O/c35-27(31-22-9-5-2-6-10-22)32-23-18-24(33-26(19-23)34-15-13-28-14-16-34)20-11-12-29-25(17-20)30-21-7-3-1-4-8-21/h2,5-6,9-12,17-19,21,28H,1,3-4,7-8,13-16H2,(H,29,30)(H2,31,32,33,35)
InChIKeyMKLPNPYQJNJAGV-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.94
Rot. Bonds6

About 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea

1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea (PubChem CID 67088464) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea
PubChem CID67088464
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C27H33N7O/c35-27(31-22-9-5-2-6-10-22)32-23-18-24(33-26(19-23)34-15-13-28-14-16-34)20-11-12-29-25(17-20)30-21-7-3-1-4-8-21/h2,5-6,9-12,17-19,21,28H,1,3-4,7-8,13-16H2,(H,29,30)(H2,31,32,33,35)
InChIKeyMKLPNPYQJNJAGV-UHFFFAOYSA-N
XLogP4.94
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea (CID 67088464) is 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1.
What is the InChIKey of 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea?
The InChIKey is MKLPNPYQJNJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c35-27(31-22-9-5-2-6-10-22)32-23-18-24(33-26(19-23)34-15-13-28-14-16-34)20-11-12-29-25(17-20)30-21-7-3-1-4-8-21/h2,5-6,9-12,17-19,21,28H,1,3-4,7-8,13-16H2,(H,29,30)(H2,31,32,33,35).
What are the key properties of 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea?
1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea has a molecular weight of 471.61 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea is sourced from PubChem (CID 67088464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).