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

C18H35FN8O — CID 134577859

IUPAC2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CCNNC1C1CCN(C)CC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C18H35FN8O/c1-10-3-5-22-24-15(10)12-4-6-26(2)9-13(12)23-18(28)14-16(20)25-27-8-11(19)7-21-17(14)27/h10-17,21-22,24-25H,3-9,20H2,1-2H3,(H,23,28)
InChIKeyAGZZBMWLQLLERL-UHFFFAOYSA-N
MW398.53 g/mol
LogP-2.09
Rot. Bonds3

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

2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577859) has the molecular formula C18H35FN8O and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134577859
Molecular FormulaC18H35FN8O
Molecular Weight398.53 g/mol
Exact Mass398.29
IUPAC Name2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CCNNC1C1CCN(C)CC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C18H35FN8O/c1-10-3-5-22-24-15(10)12-4-6-26(2)9-13(12)23-18(28)14-16(20)25-27-8-11(19)7-21-17(14)27/h10-17,21-22,24-25H,3-9,20H2,1-2H3,(H,23,28)
InChIKeyAGZZBMWLQLLERL-UHFFFAOYSA-N
XLogP-2.09
TPSA109.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 5-2.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577859) is 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CCNNC1C1CCN(C)CC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AGZZBMWLQLLERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FN8O/c1-10-3-5-22-24-15(10)12-4-6-26(2)9-13(12)23-18(28)14-16(20)25-27-8-11(19)7-21-17(14)27/h10-17,21-22,24-25H,3-9,20H2,1-2H3,(H,23,28).
What are the key properties of 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of -2.09, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[1-methyl-4-(4-methyldiazinan-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).