N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H22F2N8O2 — CID 170642533

IUPACN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C21H22F2N8O2/c1-32-18-17-15(13-8-25-20-24-4-7-29(20)9-13)2-6-31(17)28-19(27-18)26-16-3-5-30(12-21(16,22)23)14-10-33-11-14/h2,4,6-9,14,16H,3,5,10-12H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyBVZDEQJXGTZIIP-MRXNPFEDSA-N
MW456.46 g/mol
LogP1.97
Rot. Bonds5

About N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642533) has the molecular formula C21H22F2N8O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642533
Molecular FormulaC21H22F2N8O2
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC NameN-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C21H22F2N8O2/c1-32-18-17-15(13-8-25-20-24-4-7-29(20)9-13)2-6-31(17)28-19(27-18)26-16-3-5-30(12-21(16,22)23)14-10-33-11-14/h2,4,6-9,14,16H,3,5,10-12H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyBVZDEQJXGTZIIP-MRXNPFEDSA-N
XLogP1.97
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642533) is N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2ccc(-c3cnc4nccn4c3)c12.
What is the InChIKey of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is BVZDEQJXGTZIIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F2N8O2/c1-32-18-17-15(13-8-25-20-24-4-7-29(20)9-13)2-6-31(17)28-19(27-18)26-16-3-5-30(12-21(16,22)23)14-10-33-11-14/h2,4,6-9,14,16H,3,5,10-12H2,1H3,(H,26,28)/t16-/m1/s1.
What are the key properties of N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 456.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).