6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine

C39H54N12O4 — CID 167534944

IUPAC6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]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])(C)C1([2H])[2H].[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1
InChIInChI=1S/C20H28N6O2.C19H26N6O2/c1-13-5-6-14(7-13)17(10-22-2)26-11-15(9-25-26)19-16(8-18(27-3)28-4)20(21)24-12-23-19;1-21-10-16(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/h9,11-14,17-18H,5-8,10H2,1,3-4H3,(H2,21,23,24);9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23)/t13?,14?,17-;16-/m11/s1/i5D2,6D2,7D2,13D;
InChIKeyALECHSXRZZAMLI-DKELOJBFSA-N
MW761.98 g/mol
LogP5.71
Rot. Bonds16

About 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine

6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 167534944) has the molecular formula C39H54N12O4 and a molecular weight of 761.98 g/mol. Its IUPAC name is 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine
PubChem CID167534944
Molecular FormulaC39H54N12O4
Molecular Weight761.98 g/mol
Exact Mass761.48
IUPAC Name6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]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])(C)C1([2H])[2H].[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1
InChIInChI=1S/C20H28N6O2.C19H26N6O2/c1-13-5-6-14(7-13)17(10-22-2)26-11-15(9-25-26)19-16(8-18(27-3)28-4)20(21)24-12-23-19;1-21-10-16(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/h9,11-14,17-18H,5-8,10H2,1,3-4H3,(H2,21,23,24);9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23)/t13?,14?,17-;16-/m11/s1/i5D2,6D2,7D2,13D;
InChIKeyALECHSXRZZAMLI-DKELOJBFSA-N
XLogP5.71
TPSA184.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.98
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine (CID 167534944) is 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]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])(C)C1([2H])[2H].[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.
What is the InChIKey of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is ALECHSXRZZAMLI-DKELOJBFSA-N. The full InChI is InChI=1S/C20H28N6O2.C19H26N6O2/c1-13-5-6-14(7-13)17(10-22-2)26-11-15(9-25-26)19-16(8-18(27-3)28-4)20(21)24-12-23-19;1-21-10-16(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/h9,11-14,17-18H,5-8,10H2,1,3-4H3,(H2,21,23,24);9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23)/t13?,14?,17-;16-/m11/s1/i5D2,6D2,7D2,13D;.
What are the key properties of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine?
6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 761.98 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;5-(2,2-dimethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167534944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).