1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

C17H24N6O2 — CID 56905596

IUPAC1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCNc1ccnc(N2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1
InChIInChI=1S/C17H24N6O2/c1-12(2)13-5-9-23(21-13)17(15(24)25)6-10-22(11-7-17)16-19-8-4-14(18-3)20-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25)(H,18,19,20)
InChIKeyKEBSKYKMVRETJV-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.92
Rot. Bonds5

About 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56905596) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56905596
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCNc1ccnc(N2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1
InChIInChI=1S/C17H24N6O2/c1-12(2)13-5-9-23(21-13)17(15(24)25)6-10-22(11-7-17)16-19-8-4-14(18-3)20-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25)(H,18,19,20)
InChIKeyKEBSKYKMVRETJV-UHFFFAOYSA-N
XLogP1.92
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56905596) is 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is CNc1ccnc(N2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1.
What is the InChIKey of 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is KEBSKYKMVRETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(2)13-5-9-23(21-13)17(15(24)25)6-10-22(11-7-17)16-19-8-4-14(18-3)20-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25)(H,18,19,20).
What are the key properties of 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)pyrimidin-2-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56905596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).