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

C23H29N9 — CID 146646404

IUPAC3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc(-c3cnn(C)c3)cc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C23H29N9/c1-15-8-23(30-29-15)28-22-10-16(17-13-25-31(2)14-17)9-21(27-22)26-18-11-19-4-5-20(12-18)32(19)7-3-6-24/h8-10,13-14,18-20H,3-5,7,11-12H2,1-2H3,(H3,26,27,28,29,30)/t18?,19-,20+
InChIKeyYJOMZUCBXQLQCN-IHWFROFDSA-N
MW431.55 g/mol
LogP3.58
Rot. Bonds7

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

3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146646404) has the molecular formula C23H29N9 and a molecular weight of 431.55 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146646404
Molecular FormulaC23H29N9
Molecular Weight431.55 g/mol
Exact Mass431.25
IUPAC Name3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc(-c3cnn(C)c3)cc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C23H29N9/c1-15-8-23(30-29-15)28-22-10-16(17-13-25-31(2)14-17)9-21(27-22)26-18-11-19-4-5-20(12-18)32(19)7-3-6-24/h8-10,13-14,18-20H,3-5,7,11-12H2,1-2H3,(H3,26,27,28,29,30)/t18?,19-,20+
InChIKeyYJOMZUCBXQLQCN-IHWFROFDSA-N
XLogP3.58
TPSA110.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146646404) is 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc(-c3cnn(C)c3)cc(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.
What is the InChIKey of 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is YJOMZUCBXQLQCN-IHWFROFDSA-N. The full InChI is InChI=1S/C23H29N9/c1-15-8-23(30-29-15)28-22-10-16(17-13-25-31(2)14-17)9-21(27-22)26-18-11-19-4-5-20(12-18)32(19)7-3-6-24/h8-10,13-14,18-20H,3-5,7,11-12H2,1-2H3,(H3,26,27,28,29,30)/t18?,19-,20+.
What are the key properties of 3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1R,5S)-3-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 431.55 g/mol, XLogP of 3.58, 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-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146646404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).