N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide

C22H34N8O — CID 110096736

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C22H34N8O/c1-15-12-21(28-27-15)25-20-14-22(30-10-8-29(3)9-11-30)26-19(24-20)13-17-4-6-18(7-5-17)23-16(2)31/h12,14,17-18H,4-11,13H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKeyLVIUQLUGHMYZTH-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.24
Rot. Bonds6

About N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide (PubChem CID 110096736) has the molecular formula C22H34N8O and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide
PubChem CID110096736
Molecular FormulaC22H34N8O
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C22H34N8O/c1-15-12-21(28-27-15)25-20-14-22(30-10-8-29(3)9-11-30)26-19(24-20)13-17-4-6-18(7-5-17)23-16(2)31/h12,14,17-18H,4-11,13H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKeyLVIUQLUGHMYZTH-UHFFFAOYSA-N
XLogP2.24
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide (CID 110096736) is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide is CC(=O)NC1CCC(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.
What is the InChIKey of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide?
The InChIKey is LVIUQLUGHMYZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O/c1-15-12-21(28-27-15)25-20-14-22(30-10-8-29(3)9-11-30)26-19(24-20)13-17-4-6-18(7-5-17)23-16(2)31/h12,14,17-18H,4-11,13H2,1-3H3,(H,23,31)(H2,24,25,26,27,28).
What are the key properties of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide?
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide has a molecular weight of 426.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 110096736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).