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

C20H28N8O — CID 146646911

IUPAC3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCOc1nc(Nc2cc(C)[nH]n2)nc(NC2C[C@H]3CC[C@@H](C2)N3CCC#N)c1C
InChIInChI=1S/C20H28N8O/c1-12-9-17(27-26-12)23-20-24-18(13(2)19(25-20)29-3)22-14-10-15-5-6-16(11-14)28(15)8-4-7-21/h9,14-16H,4-6,8,10-11H2,1-3H3,(H3,22,23,24,25,26,27)/t14?,15-,16+
InChIKeyRIVDQGRCXCKLDB-MQVJKMGUSA-N
MW396.50 g/mol
LogP2.89
Rot. Bonds7

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

3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146646911) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146646911
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCOc1nc(Nc2cc(C)[nH]n2)nc(NC2C[C@H]3CC[C@@H](C2)N3CCC#N)c1C
InChIInChI=1S/C20H28N8O/c1-12-9-17(27-26-12)23-20-24-18(13(2)19(25-20)29-3)22-14-10-15-5-6-16(11-14)28(15)8-4-7-21/h9,14-16H,4-6,8,10-11H2,1-3H3,(H3,22,23,24,25,26,27)/t14?,15-,16+
InChIKeyRIVDQGRCXCKLDB-MQVJKMGUSA-N
XLogP2.89
TPSA114.78 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 ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146646911) is 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is COc1nc(Nc2cc(C)[nH]n2)nc(NC2C[C@H]3CC[C@@H](C2)N3CCC#N)c1C.
What is the InChIKey of 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is RIVDQGRCXCKLDB-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H28N8O/c1-12-9-17(27-26-12)23-20-24-18(13(2)19(25-20)29-3)22-14-10-15-5-6-16(11-14)28(15)8-4-7-21/h9,14-16H,4-6,8,10-11H2,1-3H3,(H3,22,23,24,25,26,27)/t14?,15-,16+.
What are the key properties of 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 396.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[[6-methoxy-5-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146646911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).