(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile

C28H31N7O3S — CID 164615989

IUPAC(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2
InChIInChI=1S/C28H31N7O3S/c1-17-12-19(4-3-8-29)13-18(2)25(17)38-26-22-16-39-11-7-23(22)32-27(34-26)30-20-5-9-35(10-6-20)15-21-14-24(36)33-28(37)31-21/h3-4,12-14,20H,5-7,9-11,15-16H2,1-2H3,(H,30,32,34)(H2,31,33,36,37)/b4-3+
InChIKeyWBANJOYTOZICHA-ONEGZZNKSA-N
MW545.67 g/mol
LogP3.66
Rot. Bonds7

About (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 164615989) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID164615989
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2
InChIInChI=1S/C28H31N7O3S/c1-17-12-19(4-3-8-29)13-18(2)25(17)38-26-22-16-39-11-7-23(22)32-27(34-26)30-20-5-9-35(10-6-20)15-21-14-24(36)33-28(37)31-21/h3-4,12-14,20H,5-7,9-11,15-16H2,1-2H3,(H,30,32,34)(H2,31,33,36,37)/b4-3+
InChIKeyWBANJOYTOZICHA-ONEGZZNKSA-N
XLogP3.66
TPSA139.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile (CID 164615989) is (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2.
What is the InChIKey of (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is WBANJOYTOZICHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-17-12-19(4-3-8-29)13-18(2)25(17)38-26-22-16-39-11-7-23(22)32-27(34-26)30-20-5-9-35(10-6-20)15-21-14-24(36)33-28(37)31-21/h3-4,12-14,20H,5-7,9-11,15-16H2,1-2H3,(H,30,32,34)(H2,31,33,36,37)/b4-3+.
What are the key properties of (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 545.67 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 164615989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).