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

C21H27N9O — CID 90654770

IUPACN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H27N9O/c1-14-12-19(28-27-14)24-18-13-20(30-10-8-29(3)9-11-30)26-21(25-18)23-17-6-4-16(5-7-17)22-15(2)31/h4-7,12-13H,8-11H2,1-3H3,(H,22,31)(H3,23,24,25,26,27,28)
InChIKeyIJAPKQGRWNBEJR-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.71
Rot. Bonds6

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

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 90654770) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID90654770
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC NameN-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H27N9O/c1-14-12-19(28-27-14)24-18-13-20(30-10-8-29(3)9-11-30)26-21(25-18)23-17-6-4-16(5-7-17)22-15(2)31/h4-7,12-13H,8-11H2,1-3H3,(H,22,31)(H3,23,24,25,26,27,28)
InChIKeyIJAPKQGRWNBEJR-UHFFFAOYSA-N
XLogP2.71
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 90654770) is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]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]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(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]amino]phenyl]acetamide?
The InChIKey is IJAPKQGRWNBEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O/c1-14-12-19(28-27-14)24-18-13-20(30-10-8-29(3)9-11-30)26-21(25-18)23-17-6-4-16(5-7-17)22-15(2)31/h4-7,12-13H,8-11H2,1-3H3,(H,22,31)(H3,23,24,25,26,27,28).
What are the key properties of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 421.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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]amino]phenyl]acetamide is sourced from PubChem (CID 90654770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).