N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide

C25H32N6O2 — CID 110084610

IUPACN-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1c(CN2CCCCC2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c(C)nn1C
InChIInChI=1S/C25H32N6O2/c1-17-20(24(32)27-14-19-10-6-5-7-11-19)15-26-23(28-17)22-12-8-9-13-31(22)16-21-18(2)29-30(3)25(21)33-4/h5-7,10-11,15,22H,8-9,12-14,16H2,1-4H3,(H,27,32)
InChIKeyGJPWSBUWNSAEQS-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.49
Rot. Bonds7

About N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide

N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 110084610) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID110084610
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCOc1c(CN2CCCCC2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c(C)nn1C
InChIInChI=1S/C25H32N6O2/c1-17-20(24(32)27-14-19-10-6-5-7-11-19)15-26-23(28-17)22-12-8-9-13-31(22)16-21-18(2)29-30(3)25(21)33-4/h5-7,10-11,15,22H,8-9,12-14,16H2,1-4H3,(H,27,32)
InChIKeyGJPWSBUWNSAEQS-UHFFFAOYSA-N
XLogP3.49
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide (CID 110084610) is N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide is COc1c(CN2CCCCC2c2ncc(C(=O)NCc3ccccc3)c(C)n2)c(C)nn1C.
What is the InChIKey of N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is GJPWSBUWNSAEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-20(24(32)27-14-19-10-6-5-7-11-19)15-26-23(28-17)22-12-8-9-13-31(22)16-21-18(2)29-30(3)25(21)33-4/h5-7,10-11,15,22H,8-9,12-14,16H2,1-4H3,(H,27,32).
What are the key properties of N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110084610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).