1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea

C26H28ClN9O — CID 71659355

IUPAC1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)[nH]n2)cc(N2CCNCC2)n1
InChIInChI=1S/C26H28ClN9O/c1-17-30-23(15-25(31-17)36-11-9-28-10-12-36)33-24-14-22(34-35-24)19-7-5-18(6-8-19)16-29-26(37)32-21-4-2-3-20(27)13-21/h2-8,13-15,28H,9-12,16H2,1H3,(H2,29,32,37)(H2,30,31,33,34,35)
InChIKeyPLOGBNQOJBYSRB-UHFFFAOYSA-N
MW518.03 g/mol
LogP4.30
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea

1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (PubChem CID 71659355) has the molecular formula C26H28ClN9O and a molecular weight of 518.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
PubChem CID71659355
Molecular FormulaC26H28ClN9O
Molecular Weight518.03 g/mol
Exact Mass517.21
IUPAC Name1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
SMILESCc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)[nH]n2)cc(N2CCNCC2)n1
InChIInChI=1S/C26H28ClN9O/c1-17-30-23(15-25(31-17)36-11-9-28-10-12-36)33-24-14-22(34-35-24)19-7-5-18(6-8-19)16-29-26(37)32-21-4-2-3-20(27)13-21/h2-8,13-15,28H,9-12,16H2,1H3,(H2,29,32,37)(H2,30,31,33,34,35)
InChIKeyPLOGBNQOJBYSRB-UHFFFAOYSA-N
XLogP4.30
TPSA122.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea (CID 71659355) is 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea is Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)[nH]n2)cc(N2CCNCC2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?
The InChIKey is PLOGBNQOJBYSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O/c1-17-30-23(15-25(31-17)36-11-9-28-10-12-36)33-24-14-22(34-35-24)19-7-5-18(6-8-19)16-29-26(37)32-21-4-2-3-20(27)13-21/h2-8,13-15,28H,9-12,16H2,1H3,(H2,29,32,37)(H2,30,31,33,34,35).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea?
1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea has a molecular weight of 518.03 g/mol, XLogP of 4.30, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 71659355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).