[2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol

C26H34N4O4S — CID 123774791

IUPAC[2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol
SMILESCC(C)C1C2=Nc3cc(CO)c(S(C)(=O)=O)cc3C(C)C2CCN1c1ncc(CO)c(C2CC2)n1
InChIInChI=1S/C26H34N4O4S/c1-14(2)25-24-19(7-8-30(25)26-27-11-18(13-32)23(29-26)16-5-6-16)15(3)20-10-22(35(4,33)34)17(12-31)9-21(20)28-24/h9-11,14-16,19,25,31-32H,5-8,12-13H2,1-4H3
InChIKeyKEUMDDNPSAEDLM-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.48
Rot. Bonds6

About [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol

[2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol (PubChem CID 123774791) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol.

Molecular Properties

Compound Name[2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol
PubChem CID123774791
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name[2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol
SMILESCC(C)C1C2=Nc3cc(CO)c(S(C)(=O)=O)cc3C(C)C2CCN1c1ncc(CO)c(C2CC2)n1
InChIInChI=1S/C26H34N4O4S/c1-14(2)25-24-19(7-8-30(25)26-27-11-18(13-32)23(29-26)16-5-6-16)15(3)20-10-22(35(4,33)34)17(12-31)9-21(20)28-24/h9-11,14-16,19,25,31-32H,5-8,12-13H2,1-4H3
InChIKeyKEUMDDNPSAEDLM-UHFFFAOYSA-N
XLogP3.48
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
The IUPAC name of [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol (CID 123774791) is [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol.
What is the SMILES notation for [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
The canonical SMILES for [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol is CC(C)C1C2=Nc3cc(CO)c(S(C)(=O)=O)cc3C(C)C2CCN1c1ncc(CO)c(C2CC2)n1.
What is the InChIKey of [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
The InChIKey is KEUMDDNPSAEDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-14(2)25-24-19(7-8-30(25)26-27-11-18(13-32)23(29-26)16-5-6-16)15(3)20-10-22(35(4,33)34)17(12-31)9-21(20)28-24/h9-11,14-16,19,25,31-32H,5-8,12-13H2,1-4H3.
What are the key properties of [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
[2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol has a molecular weight of 498.65 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-5-methyl-7-methylsulfonyl-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol is sourced from PubChem (CID 123774791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).