5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine

C19H26N6O2 — CID 164806732

IUPAC5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine
SMILES[2H]C1([2H])C([C@@H](C[N+]#[C-])n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C19H26N6O2/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23)/t16-/m1/s1/i4D2,5D2,6D2,7D2
InChIKeyXYODFTRLSRQXGD-ZKRVAHPBSA-N
MW378.51 g/mol
LogP2.73
Rot. Bonds8

About 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine

5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 164806732) has the molecular formula C19H26N6O2 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine
PubChem CID164806732
Molecular FormulaC19H26N6O2
Molecular Weight378.51 g/mol
Exact Mass378.26
IUPAC Name5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine
SMILES[2H]C1([2H])C([C@@H](C[N+]#[C-])n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C19H26N6O2/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23)/t16-/m1/s1/i4D2,5D2,6D2,7D2
InChIKeyXYODFTRLSRQXGD-ZKRVAHPBSA-N
XLogP2.73
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine (CID 164806732) is 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine is [2H]C1([2H])C([C@@H](C[N+]#[C-])n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is XYODFTRLSRQXGD-ZKRVAHPBSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-21-10-16(13-6-4-5-7-13)25-11-14(9-24-25)18-15(8-17(26-2)27-3)19(20)23-12-22-18/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23)/t16-/m1/s1/i4D2,5D2,6D2,7D2.
What are the key properties of 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine?
5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 378.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxyethyl)-6-[1-[(1S)-2-isocyano-1-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 164806732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).