5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine

C26H31FN8O — CID 155558425

IUPAC5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESC[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(C5)CN(C5COC5)C6)cn4)ncc3F)c21
InChIInChI=1S/C26H31FN8O/c1-17-4-2-3-7-35-24(17)20(9-30-35)23-21(27)10-29-25(32-23)31-22-6-5-18(8-28-22)33-13-26(14-33)15-34(16-26)19-11-36-12-19/h5-6,8-10,17,19H,2-4,7,11-16H2,1H3,(H,28,29,31,32)/t17-/m1/s1
InChIKeyQVISYMCZJFEAKJ-QGZVFWFLSA-N
MW490.59 g/mol
LogP3.43
Rot. Bonds5

About 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 155558425) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID155558425
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESC[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(C5)CN(C5COC5)C6)cn4)ncc3F)c21
InChIInChI=1S/C26H31FN8O/c1-17-4-2-3-7-35-24(17)20(9-30-35)23-21(27)10-29-25(32-23)31-22-6-5-18(8-28-22)33-13-26(14-33)15-34(16-26)19-11-36-12-19/h5-6,8-10,17,19H,2-4,7,11-16H2,1H3,(H,28,29,31,32)/t17-/m1/s1
InChIKeyQVISYMCZJFEAKJ-QGZVFWFLSA-N
XLogP3.43
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine (CID 155558425) is 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine is C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(C5)CN(C5COC5)C6)cn4)ncc3F)c21.
What is the InChIKey of 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is QVISYMCZJFEAKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-17-4-2-3-7-35-24(17)20(9-30-35)23-21(27)10-29-25(32-23)31-22-6-5-18(8-28-22)33-13-26(14-33)15-34(16-26)19-11-36-12-19/h5-6,8-10,17,19H,2-4,7,11-16H2,1H3,(H,28,29,31,32)/t17-/m1/s1.
What are the key properties of 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 490.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 155558425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).