N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine

C27H37ClN6O2S — CID 166871325

IUPACN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
SMILESCc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CNCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H37ClN6O2S/c1-20-25(17-29-16-21-10-14-33(15-11-21)37(2,35)36)27-30-12-9-26(34(27)31-20)23-4-3-13-32(19-23)18-22-5-7-24(28)8-6-22/h5-9,12,21,23,29H,3-4,10-11,13-19H2,1-2H3
InChIKeyPXOMKKRSXYUASJ-UHFFFAOYSA-N
MW545.15 g/mol
LogP3.83
Rot. Bonds8

About N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine

N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine (PubChem CID 166871325) has the molecular formula C27H37ClN6O2S and a molecular weight of 545.15 g/mol. Its IUPAC name is N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
PubChem CID166871325
Molecular FormulaC27H37ClN6O2S
Molecular Weight545.15 g/mol
Exact Mass544.24
IUPAC NameN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
SMILESCc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CNCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H37ClN6O2S/c1-20-25(17-29-16-21-10-14-33(15-11-21)37(2,35)36)27-30-12-9-26(34(27)31-20)23-4-3-13-32(19-23)18-22-5-7-24(28)8-6-22/h5-9,12,21,23,29H,3-4,10-11,13-19H2,1-2H3
InChIKeyPXOMKKRSXYUASJ-UHFFFAOYSA-N
XLogP3.83
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.15
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
The IUPAC name of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine (CID 166871325) is N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine is Cc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CNCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
The InChIKey is PXOMKKRSXYUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O2S/c1-20-25(17-29-16-21-10-14-33(15-11-21)37(2,35)36)27-30-12-9-26(34(27)31-20)23-4-3-13-32(19-23)18-22-5-7-24(28)8-6-22/h5-9,12,21,23,29H,3-4,10-11,13-19H2,1-2H3.
What are the key properties of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine has a molecular weight of 545.15 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine is sourced from PubChem (CID 166871325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).