1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane

C43H60N8O — CID 170763515

IUPAC1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane
SMILESCC.CC.CN(C)C/C=C/C=O.CNc1ccc2c(-c3ccccc3CNc3cc(N4C5CCCC4CC5)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C33H37N7.C6H11NO.2C2H6/c1-21(2)29-20-37-40-30(18-31(38-33(29)40)39-25-8-6-9-26(39)13-12-25)36-19-23-7-4-5-10-27(23)32-28-14-11-24(34-3)17-22(28)15-16-35-32;1-7(2)5-3-4-6-8;2*1-2/h4-5,7,10-11,14-18,20-21,25-26,34,36H,6,8-9,12-13,19H2,1-3H3;3-4,6H,5H2,1-2H3;2*1-2H3/b;4-3+;;
InChIKeyZCZYVYMMLBVAPL-NXZCPFRHSA-N
MW705.01 g/mol
LogP9.60
Rot. Bonds10

About 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane

1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane (PubChem CID 170763515) has the molecular formula C43H60N8O and a molecular weight of 705.01 g/mol. Its IUPAC name is 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane.

Molecular Properties

Compound Name1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane
PubChem CID170763515
Molecular FormulaC43H60N8O
Molecular Weight705.01 g/mol
Exact Mass704.49
IUPAC Name1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane
SMILESCC.CC.CN(C)C/C=C/C=O.CNc1ccc2c(-c3ccccc3CNc3cc(N4C5CCCC4CC5)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C33H37N7.C6H11NO.2C2H6/c1-21(2)29-20-37-40-30(18-31(38-33(29)40)39-25-8-6-9-26(39)13-12-25)36-19-23-7-4-5-10-27(23)32-28-14-11-24(34-3)17-22(28)15-16-35-32;1-7(2)5-3-4-6-8;2*1-2/h4-5,7,10-11,14-18,20-21,25-26,34,36H,6,8-9,12-13,19H2,1-3H3;3-4,6H,5H2,1-2H3;2*1-2H3/b;4-3+;;
InChIKeyZCZYVYMMLBVAPL-NXZCPFRHSA-N
XLogP9.60
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.01
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane with MolForge

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Related Compounds

(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine
CID 169186973
(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
CID 169186972
(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane
CID 170763500
(E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165093900
N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169187001
(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
CID 170234515
(E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165098107
(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 169187061
1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
CID 164999527
(E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 159093310
2-methyl-N-[1-[2-[[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169186913
(E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 169186964

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane?
The IUPAC name of 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane (CID 170763515) is 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane.
What is the SMILES notation for 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane?
The canonical SMILES for 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane is CC.CC.CN(C)C/C=C/C=O.CNc1ccc2c(-c3ccccc3CNc3cc(N4C5CCCC4CC5)nc4c(C(C)C)cnn34)nccc2c1.
What is the InChIKey of 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane?
The InChIKey is ZCZYVYMMLBVAPL-NXZCPFRHSA-N. The full InChI is InChI=1S/C33H37N7.C6H11NO.2C2H6/c1-21(2)29-20-37-40-30(18-31(38-33(29)40)39-25-8-6-9-26(39)13-12-25)36-19-23-7-4-5-10-27(23)32-28-14-11-24(34-3)17-22(28)15-16-35-32;1-7(2)5-3-4-6-8;2*1-2/h4-5,7,10-11,14-18,20-21,25-26,34,36H,6,8-9,12-13,19H2,1-3H3;3-4,6H,5H2,1-2H3;2*1-2H3/b;4-3+;;.
What are the key properties of 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane?
1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane has a molecular weight of 705.01 g/mol, XLogP of 9.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane is sourced from PubChem (CID 170763515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).