4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride

C63H77Cl2N23O2 — CID 167547753

IUPAC4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride
SMILESCl.Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.N#C[C@@H]1CCNC1
InChIInChI=1S/2C21H24N8O.C16H19N5.C5H8N2.2ClH/c2*1-27-13-16(11-24-27)25-20-23-6-4-19(26-20)15-8-17-2-3-18(9-15)29(17)21(30)28-7-5-14(10-22)12-28;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;6-3-5-1-2-7-4-5;;/h2*4,6,8,11,13-14,17-18H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);5,7H,1-2,4H2;2*1H/t2*14-,17?,18?;;5-;;/m00.0../s1
InChIKeyDQBQMYYPOSSDIY-QPXGORMZSA-N
MW1259.37 g/mol
LogP9.20
Rot. Bonds9

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride (PubChem CID 167547753) has the molecular formula C63H77Cl2N23O2 and a molecular weight of 1259.37 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride
PubChem CID167547753
Molecular FormulaC63H77Cl2N23O2
Molecular Weight1259.37 g/mol
Exact Mass1257.60
IUPAC Name4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride
SMILESCl.Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.N#C[C@@H]1CCNC1
InChIInChI=1S/2C21H24N8O.C16H19N5.C5H8N2.2ClH/c2*1-27-13-16(11-24-27)25-20-23-6-4-19(26-20)15-8-17-2-3-18(9-15)29(17)21(30)28-7-5-14(10-22)12-28;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;6-3-5-1-2-7-4-5;;/h2*4,6,8,11,13-14,17-18H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);5,7H,1-2,4H2;2*1H/t2*14-,17?,18?;;5-;;/m00.0../s1
InChIKeyDQBQMYYPOSSDIY-QPXGORMZSA-N
XLogP9.20
TPSA297.39 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.37
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride with MolForge

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Related Compounds

[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
CID 164581377
tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 166018905
N-(1-methylpyrazol-4-yl)-4-(1-pyrrolidin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 150455915
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 150528640
(2-chloro-2-fluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;(2-fluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]but-3-yn-1-one;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[2-(trifluoromethyl)cyclopropyl]methanone
CID 167640105
(1-fluorocyclopropyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878271
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 151991771
(2,2-difluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;ethane
CID 162429123
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride?
The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride (CID 167547753) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride.
What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride?
The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride is Cl.Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)N3CC[C@@H](C#N)C3)n2)cn1.N#C[C@@H]1CCNC1.
What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride?
The InChIKey is DQBQMYYPOSSDIY-QPXGORMZSA-N. The full InChI is InChI=1S/2C21H24N8O.C16H19N5.C5H8N2.2ClH/c2*1-27-13-16(11-24-27)25-20-23-6-4-19(26-20)15-8-17-2-3-18(9-15)29(17)21(30)28-7-5-14(10-22)12-28;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;6-3-5-1-2-7-4-5;;/h2*4,6,8,11,13-14,17-18H,2-3,5,7,9,12H2,1H3,(H,23,25,26);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);5,7H,1-2,4H2;2*1H/t2*14-,17?,18?;;5-;;/m00.0../s1.
What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride?
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride has a molecular weight of 1259.37 g/mol, XLogP of 9.20, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;bis((3R)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]pyrrolidine-3-carbonitrile);(3R)-pyrrolidine-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 167547753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).