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

C21H29N9 — CID 146646458

IUPAC3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc(N3CCC3)nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C21H29N9/c1-14-10-19(28-27-14)24-18-13-20(29-7-3-8-29)26-21(25-18)23-15-11-16-4-5-17(12-15)30(16)9-2-6-22/h10,13,15-17H,2-5,7-9,11-12H2,1H3,(H3,23,24,25,26,27,28)/t15?,16-,17+
InChIKeyBIVIYNIVCKNQJW-ALOPSCKCSA-N
MW407.53 g/mol
LogP2.78
Rot. Bonds7

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

3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146646458) has the molecular formula C21H29N9 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146646458
Molecular FormulaC21H29N9
Molecular Weight407.53 g/mol
Exact Mass407.25
IUPAC Name3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc(N3CCC3)nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C21H29N9/c1-14-10-19(28-27-14)24-18-13-20(29-7-3-8-29)26-21(25-18)23-15-11-16-4-5-17(12-15)30(16)9-2-6-22/h10,13,15-17H,2-5,7-9,11-12H2,1H3,(H3,23,24,25,26,27,28)/t15?,16-,17+
InChIKeyBIVIYNIVCKNQJW-ALOPSCKCSA-N
XLogP2.78
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.78
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-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146646458) is 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc(N3CCC3)nc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.
What is the InChIKey of 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is BIVIYNIVCKNQJW-ALOPSCKCSA-N. The full InChI is InChI=1S/C21H29N9/c1-14-10-19(28-27-14)24-18-13-20(29-7-3-8-29)26-21(25-18)23-15-11-16-4-5-17(12-15)30(16)9-2-6-22/h10,13,15-17H,2-5,7-9,11-12H2,1H3,(H3,23,24,25,26,27,28)/t15?,16-,17+.
What are the key properties of 3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 407.53 g/mol, XLogP of 2.78, 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-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146646458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).