N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide

C29H30N8O3 — CID 135256117

IUPACN-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(OC)C4CCCC4)n3)nn2)n1
InChIInChI=1S/C29H30N8O3/c1-39-18-27(38)34-29-32-24(21-10-5-7-19(13-21)15-30)14-25(33-29)26-17-37(36-35-26)16-22-11-6-12-23(31-22)28(40-2)20-8-3-4-9-20/h5-7,10-14,17,20,28H,3-4,8-9,16,18H2,1-2H3,(H,32,33,34,38)
InChIKeyUDGMGGDQKSLGRA-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.18
Rot. Bonds10

About N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide

N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide (PubChem CID 135256117) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
PubChem CID135256117
Molecular FormulaC29H30N8O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC NameN-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(OC)C4CCCC4)n3)nn2)n1
InChIInChI=1S/C29H30N8O3/c1-39-18-27(38)34-29-32-24(21-10-5-7-19(13-21)15-30)14-25(33-29)26-17-37(36-35-26)16-22-11-6-12-23(31-22)28(40-2)20-8-3-4-9-20/h5-7,10-14,17,20,28H,3-4,8-9,16,18H2,1-2H3,(H,32,33,34,38)
InChIKeyUDGMGGDQKSLGRA-UHFFFAOYSA-N
XLogP4.18
TPSA140.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide (CID 135256117) is N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide is COCC(=O)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(OC)C4CCCC4)n3)nn2)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?
The InChIKey is UDGMGGDQKSLGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-39-18-27(38)34-29-32-24(21-10-5-7-19(13-21)15-30)14-25(33-29)26-17-37(36-35-26)16-22-11-6-12-23(31-22)28(40-2)20-8-3-4-9-20/h5-7,10-14,17,20,28H,3-4,8-9,16,18H2,1-2H3,(H,32,33,34,38).
What are the key properties of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide?
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide has a molecular weight of 538.61 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 135256117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).