3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium

C53H49FN17O4+ — CID 170200367

IUPAC3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium
SMILESCOC(=O)[C@H]1CC([N+]#Cc2cccc(-c3cc(-c4cn(Cc5cccc(C6(O)CCCC6)n5)nn4)nc(N)n3)c2F)CN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CCOC4)n3)nn2)n1
InChIInChI=1S/C53H49FN17O4/c1-74-50(72)46-21-38(57-25-34-10-5-13-39(49(34)54)41-23-42(62-51(56)61-41)44-29-69(67-65-44)26-35-11-6-14-47(58-35)53(73)17-2-3-18-53)28-71(46)48-15-7-12-36(59-48)27-70-30-45(66-68-70)43-22-40(33-9-4-8-32(20-33)24-55)63-52(64-43)60-37-16-19-75-31-37/h4-15,20,22-23,29-30,37-38,46,73H,2-3,16-19,21,26-28,31H2,1H3,(H2,56,61,62)(H,60,63,64)/q+1/t37?,38?,46-/m1/s1
InChIKeyXFFBNFZLXYFYMK-YRTXFEAOSA-N
MW1007.09 g/mol
LogP6.06
Rot. Bonds13

About 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium

3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium (PubChem CID 170200367) has the molecular formula C53H49FN17O4+ and a molecular weight of 1007.09 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium.

Molecular Properties

Compound Name3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium
PubChem CID170200367
Molecular FormulaC53H49FN17O4+
Molecular Weight1007.09 g/mol
Exact Mass1006.41
IUPAC Name3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium
SMILESCOC(=O)[C@H]1CC([N+]#Cc2cccc(-c3cc(-c4cn(Cc5cccc(C6(O)CCCC6)n5)nn4)nc(N)n3)c2F)CN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CCOC4)n3)nn2)n1
InChIInChI=1S/C53H49FN17O4/c1-74-50(72)46-21-38(57-25-34-10-5-13-39(49(34)54)41-23-42(62-51(56)61-41)44-29-69(67-65-44)26-35-11-6-14-47(58-35)53(73)17-2-3-18-53)28-71(46)48-15-7-12-36(59-48)27-70-30-45(66-68-70)43-22-40(33-9-4-8-32(20-33)24-55)63-52(64-43)60-37-16-19-75-31-37/h4-15,20,22-23,29-30,37-38,46,73H,2-3,16-19,21,26-28,31H2,1H3,(H2,56,61,62)(H,60,63,64)/q+1/t37?,38?,46-/m1/s1
InChIKeyXFFBNFZLXYFYMK-YRTXFEAOSA-N
XLogP6.06
TPSA263.96 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.09
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium?
The IUPAC name of 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium (CID 170200367) is 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium.
What is the SMILES notation for 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium?
The canonical SMILES for 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium is COC(=O)[C@H]1CC([N+]#Cc2cccc(-c3cc(-c4cn(Cc5cccc(C6(O)CCCC6)n5)nn4)nc(N)n3)c2F)CN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC4CCOC4)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium?
The InChIKey is XFFBNFZLXYFYMK-YRTXFEAOSA-N. The full InChI is InChI=1S/C53H49FN17O4/c1-74-50(72)46-21-38(57-25-34-10-5-13-39(49(34)54)41-23-42(62-51(56)61-41)44-29-69(67-65-44)26-35-11-6-14-47(58-35)53(73)17-2-3-18-53)28-71(46)48-15-7-12-36(59-48)27-70-30-45(66-68-70)43-22-40(33-9-4-8-32(20-33)24-55)63-52(64-43)60-37-16-19-75-31-37/h4-15,20,22-23,29-30,37-38,46,73H,2-3,16-19,21,26-28,31H2,1H3,(H2,56,61,62)(H,60,63,64)/q+1/t37?,38?,46-/m1/s1.
What are the key properties of 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium?
3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium has a molecular weight of 1007.09 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[[6-(1-hydroxycyclopentyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-N-[(5R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrrolidin-3-yl]-2-fluorobenzonitrilium is sourced from PubChem (CID 170200367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).