1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

C27H36N8O — CID 140749049

IUPAC1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIInChI=1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)
InChIKeyMNRSLKRGIPPDCX-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.18
Rot. Bonds8

About 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 140749049) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
PubChem CID140749049
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIInChI=1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31)
InChIKeyMNRSLKRGIPPDCX-UHFFFAOYSA-N
XLogP3.18
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (CID 140749049) is 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-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-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O.
What is the InChIKey of 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The InChIKey is MNRSLKRGIPPDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O/c1-19(2)13-33-9-10-34(26(36)18-33)14-22-6-5-21(11-20(22)3)25-7-8-28-27(31-25)30-23-12-29-35(15-23)24-16-32(4)17-24/h5-8,11-12,15,19,24H,9-10,13-14,16-18H2,1-4H3,(H,28,30,31).
What are the key properties of 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one has a molecular weight of 488.64 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 140749049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).