methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

C29H29N9O3 — CID 175499663

IUPACmethyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CCOC4)n3)nn2)n1
InChIInChI=1S/C29H29N9O3/c1-40-28(39)26-8-4-11-38(26)27-9-3-7-21(31-27)16-37-17-25(35-36-37)24-14-23(20-6-2-5-19(13-20)15-30)33-29(34-24)32-22-10-12-41-18-22/h2-3,5-7,9,13-14,17,22,26H,4,8,10-12,16,18H2,1H3,(H,32,33,34)
InChIKeyQHRIKIYQJMSERX-UHFFFAOYSA-N
MW551.61 g/mol
LogP3.06
Rot. Bonds8

About methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 175499663) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID175499663
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Namemethyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CCOC4)n3)nn2)n1
InChIInChI=1S/C29H29N9O3/c1-40-28(39)26-8-4-11-38(26)27-9-3-7-21(31-27)16-37-17-25(35-36-37)24-14-23(20-6-2-5-19(13-20)15-30)33-29(34-24)32-22-10-12-41-18-22/h2-3,5-7,9,13-14,17,22,26H,4,8,10-12,16,18H2,1H3,(H,32,33,34)
InChIKeyQHRIKIYQJMSERX-UHFFFAOYSA-N
XLogP3.06
TPSA143.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid
CID 135256120
[4-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl] acetate
CID 175499670
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135256443
(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 164953596
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 165045585
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 135256117
3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256108
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 135256116
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide
CID 165047487

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (CID 175499663) is methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CCOC4)n3)nn2)n1.
What is the InChIKey of methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is QHRIKIYQJMSERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-40-28(39)26-8-4-11-38(26)27-9-3-7-21(31-27)16-37-17-25(35-36-37)24-14-23(20-6-2-5-19(13-20)15-30)33-29(34-24)32-22-10-12-41-18-22/h2-3,5-7,9,13-14,17,22,26H,4,8,10-12,16,18H2,1H3,(H,32,33,34).
What are the key properties of methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 551.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175499663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).