2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H53F2N9O2 — CID 138645679

IUPAC2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CCCNC(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)C(C4CCCCC4)NC23)CC1
InChIInChI=1S/C29H53F2N9O2/c1-38(2)12-6-11-34-28(41)19-9-13-39(14-10-19)25-20(30)15-33-16-22(25)35-29(42)23-26(32)37-40-17-21(31)24(36-27(23)40)18-7-4-3-5-8-18/h18-27,33,36-37H,3-17,32H2,1-2H3,(H,34,41)(H,35,42)
InChIKeyJWOVJIPOXIZMKJ-UHFFFAOYSA-N
MW597.80 g/mol
LogP-0.50
Rot. Bonds9

About 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 138645679) has the molecular formula C29H53F2N9O2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID138645679
Molecular FormulaC29H53F2N9O2
Molecular Weight597.80 g/mol
Exact Mass597.43
IUPAC Name2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CCCNC(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)C(C4CCCCC4)NC23)CC1
InChIInChI=1S/C29H53F2N9O2/c1-38(2)12-6-11-34-28(41)19-9-13-39(14-10-19)25-20(30)15-33-16-22(25)35-29(42)23-26(32)37-40-17-21(31)24(36-27(23)40)18-7-4-3-5-8-18/h18-27,33,36-37H,3-17,32H2,1-2H3,(H,34,41)(H,35,42)
InChIKeyJWOVJIPOXIZMKJ-UHFFFAOYSA-N
XLogP-0.50
TPSA130.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644191
2-amino-N-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140800766
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643768
2-amino-6-fluoro-N-[5-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643746
2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644146
1-acetyl-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 110686073
9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide
CID 123179636
2-amino-6-fluoro-N-[4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140800775
4-N-[2-(dimethylamino)ethyl]-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147025
N-[3-(dimethylamino)propyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 113003552
4-(4-acetylpiperazine-1-carbonyl)-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide
CID 109147237
N-[3-[cyclohexyl(methyl)amino]propyl]piperidine-4-carboxamide
CID 60981241

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 138645679) is 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CCCNC(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NN3CC(F)C(C4CCCCC4)NC23)CC1.
What is the InChIKey of 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JWOVJIPOXIZMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F2N9O2/c1-38(2)12-6-11-34-28(41)19-9-13-39(14-10-19)25-20(30)15-33-16-22(25)35-29(42)23-26(32)37-40-17-21(31)24(36-27(23)40)18-7-4-3-5-8-18/h18-27,33,36-37H,3-17,32H2,1-2H3,(H,34,41)(H,35,42).
What are the key properties of 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 597.80 g/mol, XLogP of -0.50, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 138645679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).