2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25ClFN9O2 — CID 90200024

IUPAC2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCN2CCN(C3COC3)CC2C1
InChIInChI=1S/C22H25ClFN9O2/c23-16-6-26-7-17(28-22(34)18-20(25)29-33-8-13(24)5-27-21(18)33)19(16)32-4-2-30-1-3-31(9-14(30)10-32)15-11-35-12-15/h5-8,14-15H,1-4,9-12H2,(H2,25,29)(H,28,34)
InChIKeyKLCJAMNCSPZEOU-UHFFFAOYSA-N
MW501.95 g/mol
LogP0.96
Rot. Bonds4

About 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90200024) has the molecular formula C22H25ClFN9O2 and a molecular weight of 501.95 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90200024
Molecular FormulaC22H25ClFN9O2
Molecular Weight501.95 g/mol
Exact Mass501.18
IUPAC Name2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCN2CCN(C3COC3)CC2C1
InChIInChI=1S/C22H25ClFN9O2/c23-16-6-26-7-17(28-22(34)18-20(25)29-33-8-13(24)5-27-21(18)33)19(16)32-4-2-30-1-3-31(9-14(30)10-32)15-11-35-12-15/h5-8,14-15H,1-4,9-12H2,(H2,25,29)(H,28,34)
InChIKeyKLCJAMNCSPZEOU-UHFFFAOYSA-N
XLogP0.96
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90200024) is 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCN2CCN(C3COC3)CC2C1.
What is the InChIKey of 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KLCJAMNCSPZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN9O2/c23-16-6-26-7-17(28-22(34)18-20(25)29-33-8-13(24)5-27-21(18)33)19(16)32-4-2-30-1-3-31(9-14(30)10-32)15-11-35-12-15/h5-8,14-15H,1-4,9-12H2,(H2,25,29)(H,28,34).
What are the key properties of 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-chloro-4-[8-(oxetan-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90200024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).