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

C43H62N12O4 — CID 164993037

IUPAC6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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(OCC)OCC)cn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OCC)OCC)cn1
InChIInChI=1S/C22H32N6O2.C21H30N6O2/c1-5-29-20(30-6-2)10-18-21(25-14-26-22(18)23)17-11-27-28(13-17)19(12-24-4)16-8-7-15(3)9-16;1-4-28-19(29-5-2)10-17-20(24-14-25-21(17)22)16-11-26-27(13-16)18(12-23-3)15-8-6-7-9-15/h11,13-16,19-20H,5-10,12H2,1-3H3,(H2,23,25,26);11,13-15,18-19H,4-10,12H2,1-2H3,(H2,22,24,25)/t15?,16?,19-;18-/m11/s1/i7D2,8D2,9D2,15D;
InChIKeyHDGLHGSQCSWOOZ-JPNZKPBZSA-N
MW818.09 g/mol
LogP7.27
Rot. Bonds20

About 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 164993037) has the molecular formula C43H62N12O4 and a molecular weight of 818.09 g/mol. Its IUPAC name is 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine
PubChem CID164993037
Molecular FormulaC43H62N12O4
Molecular Weight818.09 g/mol
Exact Mass817.55
IUPAC Name6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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(OCC)OCC)cn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OCC)OCC)cn1
InChIInChI=1S/C22H32N6O2.C21H30N6O2/c1-5-29-20(30-6-2)10-18-21(25-14-26-22(18)23)17-11-27-28(13-17)19(12-24-4)16-8-7-15(3)9-16;1-4-28-19(29-5-2)10-17-20(24-14-25-21(17)22)16-11-26-27(13-16)18(12-23-3)15-8-6-7-9-15/h11,13-16,19-20H,5-10,12H2,1-3H3,(H2,23,25,26);11,13-15,18-19H,4-10,12H2,1-2H3,(H2,22,24,25)/t15?,16?,19-;18-/m11/s1/i7D2,8D2,9D2,15D;
InChIKeyHDGLHGSQCSWOOZ-JPNZKPBZSA-N
XLogP7.27
TPSA184.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 57.27
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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-6-[1-[(1S)-1-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)-2-isocyanoethyl]pyrazol-4-yl]pyrimidin-4-amine (CID 164993037) is 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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(OCC)OCC)cn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OCC)OCC)cn1.
What is the InChIKey of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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 HDGLHGSQCSWOOZ-JPNZKPBZSA-N. The full InChI is InChI=1S/C22H32N6O2.C21H30N6O2/c1-5-29-20(30-6-2)10-18-21(25-14-26-22(18)23)17-11-27-28(13-17)19(12-24-4)16-8-7-15(3)9-16;1-4-28-19(29-5-2)10-17-20(24-14-25-21(17)22)16-11-26-27(13-16)18(12-23-3)15-8-6-7-9-15/h11,13-16,19-20H,5-10,12H2,1-3H3,(H2,23,25,26);11,13-15,18-19H,4-10,12H2,1-2H3,(H2,22,24,25)/t15?,16?,19-;18-/m11/s1/i7D2,8D2,9D2,15D;.
What are the key properties of 6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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 818.09 g/mol, XLogP of 7.27, 20 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-diethoxyethyl)pyrimidin-4-amine;5-(2,2-diethoxyethyl)-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 164993037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).