formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

C18H29N5O5S — CID 155972548

IUPACformic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCC(C)Nc1cc(N2C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C2)O4)ncn1.O=CO
InChIInChI=1S/C17H27N5O3S.CH2O2/c1-11(2)21-15-6-16(19-10-18-15)22-8-13-12(7-20-26(3,23)24)14-4-5-17(13,9-22)25-14;2-1-3/h6,10-14,20H,4-5,7-9H2,1-3H3,(H,18,19,21);1H,(H,2,3)/t12-,13+,14+,17+;/m0./s1
InChIKeyDIFSLFLCGFYVBK-BEDQTAKTSA-N
MW427.53 g/mol
LogP0.53
Rot. Bonds6

About formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (PubChem CID 155972548) has the molecular formula C18H29N5O5S and a molecular weight of 427.53 g/mol. Its IUPAC name is formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Nameformic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
PubChem CID155972548
Molecular FormulaC18H29N5O5S
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Nameformic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCC(C)Nc1cc(N2C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C2)O4)ncn1.O=CO
InChIInChI=1S/C17H27N5O3S.CH2O2/c1-11(2)21-15-6-16(19-10-18-15)22-8-13-12(7-20-26(3,23)24)14-4-5-17(13,9-22)25-14;2-1-3/h6,10-14,20H,4-5,7-9H2,1-3H3,(H,18,19,21);1H,(H,2,3)/t12-,13+,14+,17+;/m0./s1
InChIKeyDIFSLFLCGFYVBK-BEDQTAKTSA-N
XLogP0.53
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (CID 155972548) is formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is CC(C)Nc1cc(N2C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C2)O4)ncn1.O=CO.
What is the InChIKey of formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The InChIKey is DIFSLFLCGFYVBK-BEDQTAKTSA-N. The full InChI is InChI=1S/C17H27N5O3S.CH2O2/c1-11(2)21-15-6-16(19-10-18-15)22-8-13-12(7-20-26(3,23)24)14-4-5-17(13,9-22)25-14;2-1-3/h6,10-14,20H,4-5,7-9H2,1-3H3,(H,18,19,21);1H,(H,2,3)/t12-,13+,14+,17+;/m0./s1.
What are the key properties of formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1S,5S,6R,7R)-3-[6-(propan-2-ylamino)pyrimidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155972548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).