4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine

C22H27N7 — CID 6010547

IUPAC4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C\c2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1
InChIInChI=1S/C22H27N7/c1-16-14-17(2)25-22(24-16)26-23-15-20-18(3)27-29(19-10-6-4-7-11-19)21(20)28-12-8-5-9-13-28/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3,(H,24,25,26)/b23-15-
InChIKeyKBOFTUSIOZGLRW-HAHDFKILSA-N
MW389.51 g/mol
LogP4.02
Rot. Bonds5

About 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine

4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine (PubChem CID 6010547) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
PubChem CID6010547
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
SMILESCc1cc(C)nc(N/N=C\c2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1
InChIInChI=1S/C22H27N7/c1-16-14-17(2)25-22(24-16)26-23-15-20-18(3)27-29(19-10-6-4-7-11-19)21(20)28-12-8-5-9-13-28/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3,(H,24,25,26)/b23-15-
InChIKeyKBOFTUSIOZGLRW-HAHDFKILSA-N
XLogP4.02
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine (CID 6010547) is 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine is Cc1cc(C)nc(N/N=C\c2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1.
What is the InChIKey of 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The InChIKey is KBOFTUSIOZGLRW-HAHDFKILSA-N. The full InChI is InChI=1S/C22H27N7/c1-16-14-17(2)25-22(24-16)26-23-15-20-18(3)27-29(19-10-6-4-7-11-19)21(20)28-12-8-5-9-13-28/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3,(H,24,25,26)/b23-15-.
What are the key properties of 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine has a molecular weight of 389.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 6010547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).