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

C22H28N8O2 — CID 91970527

IUPACN-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C22H28N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h5-7,12-14H,4,8-11H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKeyKWKLGZKSENJGLM-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.14
Rot. Bonds7

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

N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide (PubChem CID 91970527) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide
PubChem CID91970527
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC NameN-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide
SMILESCCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C22H28N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h5-7,12-14H,4,8-11H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKeyKWKLGZKSENJGLM-UHFFFAOYSA-N
XLogP3.14
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide?
The IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide (CID 91970527) is N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide is CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide?
The InChIKey is KWKLGZKSENJGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h5-7,12-14H,4,8-11H2,1-3H3,(H,23,31)(H2,24,25,26,27,28).
What are the key properties of N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide?
N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide has a molecular weight of 436.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]propanamide is sourced from PubChem (CID 91970527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).