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

C38H50N12O4 — CID 165019343

IUPAC6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
SMILES[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1
InChIInChI=1S/C19H26N6O2.C19H24N6O2/c2*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/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23);9-13,17H,4-8H2,2-3H3,(H2,20,22,23)/b;16-10-/t16-;/m1./s1
InChIKeyKXQZXRQIUJCLMI-DJISVLBZSA-N
MW738.90 g/mol
LogP5.73
Rot. Bonds15

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

6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine (PubChem CID 165019343) has the molecular formula C38H50N12O4 and a molecular weight of 738.90 g/mol. Its IUPAC name is 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
PubChem CID165019343
Molecular FormulaC38H50N12O4
Molecular Weight738.90 g/mol
Exact Mass738.41
IUPAC Name6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
SMILES[C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1
InChIInChI=1S/C19H26N6O2.C19H24N6O2/c2*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/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23);9-13,17H,4-8H2,2-3H3,(H2,20,22,23)/b;16-10-/t16-;/m1./s1
InChIKeyKXQZXRQIUJCLMI-DJISVLBZSA-N
XLogP5.73
TPSA184.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 55.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The IUPAC name of 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine (CID 165019343) is 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine is [C-]#[N+]/C=C(/C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc(N)c2CC(OC)OC)cn1.
What is the InChIKey of 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The InChIKey is KXQZXRQIUJCLMI-DJISVLBZSA-N. The full InChI is InChI=1S/C19H26N6O2.C19H24N6O2/c2*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/h9,11-13,16-17H,4-8,10H2,2-3H3,(H2,20,22,23);9-13,17H,4-8H2,2-3H3,(H2,20,22,23)/b;16-10-/t16-;/m1./s1.
What are the key properties of 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine has a molecular weight of 738.90 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(Z)-1-cyclopentyl-2-isocyanoethenyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 165019343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).