2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate

C27H28N8O3 — CID 135277840

IUPAC2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
SMILESCOCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC(=O)OCC(C)C)n3)nn2)n1
InChIInChI=1S/C27H28N8O3/c1-18(2)16-38-26(36)13-29-27-31-23(20-7-4-6-19(10-20)12-28)11-24(32-27)25-15-35(34-33-25)14-21-8-5-9-22(30-21)17-37-3/h4-11,15,18H,13-14,16-17H2,1-3H3,(H,29,31,32)
InChIKeyPCXVNEIJXMXEHN-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.47
Rot. Bonds11

About 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate

2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate (PubChem CID 135277840) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
PubChem CID135277840
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
SMILESCOCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC(=O)OCC(C)C)n3)nn2)n1
InChIInChI=1S/C27H28N8O3/c1-18(2)16-38-26(36)13-29-27-31-23(20-7-4-6-19(10-20)12-28)11-24(32-27)25-15-35(34-33-25)14-21-8-5-9-22(30-21)17-37-3/h4-11,15,18H,13-14,16-17H2,1-3H3,(H,29,31,32)
InChIKeyPCXVNEIJXMXEHN-UHFFFAOYSA-N
XLogP3.47
TPSA140.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 163952174
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 161400519
N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 165066712
3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile
CID 135256029
4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 165065406
3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135272912
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272935
3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile
CID 135241539
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135256110
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 135256117
4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine
CID 135241997

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate (CID 135277840) is 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate is COCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCC(=O)OCC(C)C)n3)nn2)n1.
What is the InChIKey of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
The InChIKey is PCXVNEIJXMXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-18(2)16-38-26(36)13-29-27-31-23(20-7-4-6-19(10-20)12-28)11-24(32-27)25-15-35(34-33-25)14-21-8-5-9-22(30-21)17-37-3/h4-11,15,18H,13-14,16-17H2,1-3H3,(H,29,31,32).
What are the key properties of 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate?
2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate has a molecular weight of 512.57 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 135277840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).