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

C20H39FN8O — CID 140643936

IUPAC2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CC1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C20H39FN8O/c1-27(2)11-13-4-7-28(8-5-13)16-3-6-23-10-15(16)25-20(30)17-18(22)26-29-12-14(21)9-24-19(17)29/h13-19,23-24,26H,3-12,22H2,1-2H3,(H,25,30)
InChIKeyLKHWCAGCOKKNRE-UHFFFAOYSA-N
MW426.59 g/mol
LogP-1.90
Rot. Bonds5

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

2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643936) has the molecular formula C20H39FN8O and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643936
Molecular FormulaC20H39FN8O
Molecular Weight426.59 g/mol
Exact Mass426.32
IUPAC Name2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CC1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C20H39FN8O/c1-27(2)11-13-4-7-28(8-5-13)16-3-6-23-10-15(16)25-20(30)17-18(22)26-29-12-14(21)9-24-19(17)29/h13-19,23-24,26H,3-12,22H2,1-2H3,(H,25,30)
InChIKeyLKHWCAGCOKKNRE-UHFFFAOYSA-N
XLogP-1.90
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-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-4-cyclooctyl-6-fluoro-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123248589
3,3-diamino-2-(5-butyl-1-ethyl-5-fluoro-3-methyl-1,3-diazinan-2-yl)-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123755717
2-amino-6-fluoro-N-[1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129132794
2-amino-6-fluoro-N-[4-(1-methylimidazolidin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129132795
2-amino-6-fluoro-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-7-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133217
2-amino-6-fluoro-N-(4-piperidin-3-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133413
2-amino-6-fluoro-N-[4-(2-methylpyrazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133525
2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133526
2-amino-6-fluoro-N-[1-methyl-4-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133546
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133549
2-amino-6-fluoro-N-[4-[2-methyl-4-(trifluoromethyl)imidazolidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133809
N-[4-[(3aR,7aR)-2-methyl-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]piperidin-3-yl]-2-amino-6-fluoro-4-methyl-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134165

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-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-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643936) is 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-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-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-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-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CC1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LKHWCAGCOKKNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39FN8O/c1-27(2)11-13-4-7-28(8-5-13)16-3-6-23-10-15(16)25-20(30)17-18(22)26-29-12-14(21)9-24-19(17)29/h13-19,23-24,26H,3-12,22H2,1-2H3,(H,25,30).
What are the key properties of 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 426.59 g/mol, XLogP of -1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).