4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine

C34H46N12 — CID 176928010

IUPAC4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine
SMILESCC.CC(C)c1nc(C(C)C)c2c(N)nn(Cc3cccnc3)c2n1.Cc1nc(C(C)C)c2cnn(Cc3cccnc3N)c2n1
InChIInChI=1S/C17H22N6.C15H18N6.C2H6/c1-10(2)14-13-15(18)22-23(9-12-6-5-7-19-8-12)17(13)21-16(20-14)11(3)4;1-9(2)13-12-7-18-21(15(12)20-10(3)19-13)8-11-5-4-6-17-14(11)16;1-2/h5-8,10-11H,9H2,1-4H3,(H2,18,22);4-7,9H,8H2,1-3H3,(H2,16,17);1-2H3
InChIKeyJTDSHGXBZYSUGN-UHFFFAOYSA-N
MW622.83 g/mol
LogP6.41
Rot. Bonds7

About 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine

4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine (PubChem CID 176928010) has the molecular formula C34H46N12 and a molecular weight of 622.83 g/mol. Its IUPAC name is 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine
PubChem CID176928010
Molecular FormulaC34H46N12
Molecular Weight622.83 g/mol
Exact Mass622.40
IUPAC Name4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine
SMILESCC.CC(C)c1nc(C(C)C)c2c(N)nn(Cc3cccnc3)c2n1.Cc1nc(C(C)C)c2cnn(Cc3cccnc3N)c2n1
InChIInChI=1S/C17H22N6.C15H18N6.C2H6/c1-10(2)14-13-15(18)22-23(9-12-6-5-7-19-8-12)17(13)21-16(20-14)11(3)4;1-9(2)13-12-7-18-21(15(12)20-10(3)19-13)8-11-5-4-6-17-14(11)16;1-2/h5-8,10-11H,9H2,1-4H3,(H2,18,22);4-7,9H,8H2,1-3H3,(H2,16,17);1-2H3
InChIKeyJTDSHGXBZYSUGN-UHFFFAOYSA-N
XLogP6.41
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine with MolForge

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Related Compounds

ethane;3-[(5-methyl-4-propan-2-ylimidazol-1-yl)methyl]pyridin-2-amine
CID 176927746
5-methyl-1-(pyridin-3-ylmethyl)pyrazol-4-amine
CID 118365737
6-methyl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16793223
ethane;5-fluoro-3-[(2-methyl-4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyridin-2-amine
CID 176927490
5-methyl-2-(pyridin-3-ylmethyl)pyrazol-3-amine
CID 3161320
2-(pyridin-3-ylmethyl)pyrazol-3-amine
CID 1096899
N-(2-methylbutoxy)-6-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 146075855
11,12-dimethyl-7-propan-2-yl-4-(pyridin-3-ylmethyl)-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 95797913
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
3-[(2-propan-2-ylimidazol-1-yl)methyl]pyridin-2-amine
CID 62464912
3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62472253
(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644

Frequently Asked Questions

What is the IUPAC name of 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine?
The IUPAC name of 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine (CID 176928010) is 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine is CC.CC(C)c1nc(C(C)C)c2c(N)nn(Cc3cccnc3)c2n1.Cc1nc(C(C)C)c2cnn(Cc3cccnc3N)c2n1.
What is the InChIKey of 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine?
The InChIKey is JTDSHGXBZYSUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6.C15H18N6.C2H6/c1-10(2)14-13-15(18)22-23(9-12-6-5-7-19-8-12)17(13)21-16(20-14)11(3)4;1-9(2)13-12-7-18-21(15(12)20-10(3)19-13)8-11-5-4-6-17-14(11)16;1-2/h5-8,10-11H,9H2,1-4H3,(H2,18,22);4-7,9H,8H2,1-3H3,(H2,16,17);1-2H3.
What are the key properties of 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine?
4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine has a molecular weight of 622.83 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane;3-[(6-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 176928010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).