3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C20H28N8O — CID 138584394

IUPAC3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc(CO)nc(N(C)C3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C20H28N8O/c1-13-8-19(26-25-13)23-18-9-14(12-29)22-20(24-18)27(2)17-10-15-4-5-16(11-17)28(15)7-3-6-21/h8-9,15-17,29H,3-5,7,10-12H2,1-2H3,(H2,22,23,24,25,26)/t15-,16+,17?
InChIKeyBZQCRIOJVDFFJM-SJPCQFCGSA-N
MW396.50 g/mol
LogP2.09
Rot. Bonds7

About 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 138584394) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID138584394
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc(CO)nc(N(C)C3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C20H28N8O/c1-13-8-19(26-25-13)23-18-9-14(12-29)22-20(24-18)27(2)17-10-15-4-5-16(11-17)28(15)7-3-6-21/h8-9,15-17,29H,3-5,7,10-12H2,1-2H3,(H2,22,23,24,25,26)/t15-,16+,17?
InChIKeyBZQCRIOJVDFFJM-SJPCQFCGSA-N
XLogP2.09
TPSA116.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 138584394) is 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc(CO)nc(N(C)C3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.
What is the InChIKey of 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is BZQCRIOJVDFFJM-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H28N8O/c1-13-8-19(26-25-13)23-18-9-14(12-29)22-20(24-18)27(2)17-10-15-4-5-16(11-17)28(15)7-3-6-21/h8-9,15-17,29H,3-5,7,10-12H2,1-2H3,(H2,22,23,24,25,26)/t15-,16+,17?.
What are the key properties of 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 396.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-[[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 138584394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).