1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine

C35H50N10 — CID 162484944

IUPAC1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine
SMILESC=C(NCC(C)C)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Cc2ncc(C(C)(C)C)c(-c3ccn(C(C)C)n3)n2)CC1
InChIInChI=1S/C35H50N10/c1-23(2)17-36-25(5)45(33-21-37-31(20-39-33)27-18-40-43(9)22-27)28-12-10-26(11-13-28)16-32-38-19-29(35(6,7)8)34(41-32)30-14-15-44(42-30)24(3)4/h14-15,18-24,26,28,36H,5,10-13,16-17H2,1-4,6-9H3
InChIKeyBGONFDKGTREFDI-UHFFFAOYSA-N
MW610.86 g/mol
LogP6.73
Rot. Bonds11

About 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine

1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine (PubChem CID 162484944) has the molecular formula C35H50N10 and a molecular weight of 610.86 g/mol. Its IUPAC name is 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine
PubChem CID162484944
Molecular FormulaC35H50N10
Molecular Weight610.86 g/mol
Exact Mass610.42
IUPAC Name1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine
SMILESC=C(NCC(C)C)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Cc2ncc(C(C)(C)C)c(-c3ccn(C(C)C)n3)n2)CC1
InChIInChI=1S/C35H50N10/c1-23(2)17-36-25(5)45(33-21-37-31(20-39-33)27-18-40-43(9)22-27)28-12-10-26(11-13-28)16-32-38-19-29(35(6,7)8)34(41-32)30-14-15-44(42-30)24(3)4/h14-15,18-24,26,28,36H,5,10-13,16-17H2,1-4,6-9H3
InChIKeyBGONFDKGTREFDI-UHFFFAOYSA-N
XLogP6.73
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine (CID 162484944) is 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine is C=C(NCC(C)C)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Cc2ncc(C(C)(C)C)c(-c3ccn(C(C)C)n3)n2)CC1.
What is the InChIKey of 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine?
The InChIKey is BGONFDKGTREFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N10/c1-23(2)17-36-25(5)45(33-21-37-31(20-39-33)27-18-40-43(9)22-27)28-12-10-26(11-13-28)16-32-38-19-29(35(6,7)8)34(41-32)30-14-15-44(42-30)24(3)4/h14-15,18-24,26,28,36H,5,10-13,16-17H2,1-4,6-9H3.
What are the key properties of 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine?
1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine has a molecular weight of 610.86 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[[5-tert-butyl-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-N-(2-methylpropyl)-1-N'-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]ethene-1,1-diamine is sourced from PubChem (CID 162484944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).