1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

C24H31N7O — CID 118139756

IUPAC1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIInChI=1S/C24H31N7O/c1-17(2)13-30-9-10-31(23(32)16-30)14-20-6-5-19(11-18(20)3)22-7-8-25-24(28-22)27-21-12-26-29(4)15-21/h5-8,11-12,15,17H,9-10,13-14,16H2,1-4H3,(H,25,27,28)
InChIKeyJXKAIXFVQPGJHM-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.23
Rot. Bonds7

About 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 118139756) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
PubChem CID118139756
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIInChI=1S/C24H31N7O/c1-17(2)13-30-9-10-31(23(32)16-30)14-20-6-5-19(11-18(20)3)22-7-8-25-24(28-22)27-21-12-26-29(4)15-21/h5-8,11-12,15,17H,9-10,13-14,16H2,1-4H3,(H,25,27,28)
InChIKeyJXKAIXFVQPGJHM-UHFFFAOYSA-N
XLogP3.23
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (CID 118139756) is 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O.
What is the InChIKey of 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The InChIKey is JXKAIXFVQPGJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-17(2)13-30-9-10-31(23(32)16-30)14-20-6-5-19(11-18(20)3)22-7-8-25-24(28-22)27-21-12-26-29(4)15-21/h5-8,11-12,15,17H,9-10,13-14,16H2,1-4H3,(H,25,27,28).
What are the key properties of 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one has a molecular weight of 433.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 118139756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).