N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide

C24H26N6O6S — CID 169147458

IUPACN-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)nc2ncnc(OCC3(S(=O)(=O)C(C)(C)CO)CC3)c21
InChIInChI=1S/C24H26N6O6S/c1-23(2,12-31)37(34,35)24(8-9-24)13-36-21-18-19(27-14-28-21)29-17(22(33)30(18)3)20(32)26-11-16-6-4-15(10-25)5-7-16/h4-7,14,31H,8-9,11-13H2,1-3H3,(H,26,32)
InChIKeyYOUOTCSCDZCSOV-UHFFFAOYSA-N
MW526.58 g/mol
LogP0.62
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide

N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide (PubChem CID 169147458) has the molecular formula C24H26N6O6S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide
PubChem CID169147458
Molecular FormulaC24H26N6O6S
Molecular Weight526.58 g/mol
Exact Mass526.16
IUPAC NameN-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)nc2ncnc(OCC3(S(=O)(=O)C(C)(C)CO)CC3)c21
InChIInChI=1S/C24H26N6O6S/c1-23(2,12-31)37(34,35)24(8-9-24)13-36-21-18-19(27-14-28-21)29-17(22(33)30(18)3)20(32)26-11-16-6-4-15(10-25)5-7-16/h4-7,14,31H,8-9,11-13H2,1-3H3,(H,26,32)
InChIKeyYOUOTCSCDZCSOV-UHFFFAOYSA-N
XLogP0.62
TPSA177.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide (CID 169147458) is N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)nc2ncnc(OCC3(S(=O)(=O)C(C)(C)CO)CC3)c21.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide?
The InChIKey is YOUOTCSCDZCSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O6S/c1-23(2,12-31)37(34,35)24(8-9-24)13-36-21-18-19(27-14-28-21)29-17(22(33)30(18)3)20(32)26-11-16-6-4-15(10-25)5-7-16/h4-7,14,31H,8-9,11-13H2,1-3H3,(H,26,32).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide?
N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide is sourced from PubChem (CID 169147458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).