4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol

C26H35FN8O — CID 166928756

IUPAC4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3C[C@@H]2C[C@@H](F)CN2C)n[nH]1
InChIInChI=1S/C26H35FN8O/c1-14-5-21(33-32-14)28-23-20-3-4-35(13-19-8-18(27)12-34(19)2)24(20)31-25(30-23)29-22-16-6-15-7-17(22)11-26(36,9-15)10-16/h3-5,15-19,22,36H,6-13H2,1-2H3,(H3,28,29,30,31,32,33)/t15?,16?,17?,18-,19+,22?,26?/m1/s1
InChIKeyPWMMIPSFVNMLMJ-WOFJQUQBSA-N
MW494.62 g/mol
LogP3.60
Rot. Bonds6

About 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol

4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol (PubChem CID 166928756) has the molecular formula C26H35FN8O and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
PubChem CID166928756
Molecular FormulaC26H35FN8O
Molecular Weight494.62 g/mol
Exact Mass494.29
IUPAC Name4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3C[C@@H]2C[C@@H](F)CN2C)n[nH]1
InChIInChI=1S/C26H35FN8O/c1-14-5-21(33-32-14)28-23-20-3-4-35(13-19-8-18(27)12-34(19)2)24(20)31-25(30-23)29-22-16-6-15-7-17(22)11-26(36,9-15)10-16/h3-5,15-19,22,36H,6-13H2,1-2H3,(H3,28,29,30,31,32,33)/t15?,16?,17?,18-,19+,22?,26?/m1/s1
InChIKeyPWMMIPSFVNMLMJ-WOFJQUQBSA-N
XLogP3.60
TPSA106.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol (CID 166928756) is 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol is Cc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3C[C@@H]2C[C@@H](F)CN2C)n[nH]1.
What is the InChIKey of 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The InChIKey is PWMMIPSFVNMLMJ-WOFJQUQBSA-N. The full InChI is InChI=1S/C26H35FN8O/c1-14-5-21(33-32-14)28-23-20-3-4-35(13-19-8-18(27)12-34(19)2)24(20)31-25(30-23)29-22-16-6-15-7-17(22)11-26(36,9-15)10-16/h3-5,15-19,22,36H,6-13H2,1-2H3,(H3,28,29,30,31,32,33)/t15?,16?,17?,18-,19+,22?,26?/m1/s1.
What are the key properties of 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol has a molecular weight of 494.62 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol is sourced from PubChem (CID 166928756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).