4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine

C25H23N7O — CID 164986448

IUPAC4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(OC)C5CC5)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C25H23N7O/c1-3-16-6-4-7-18(12-16)21-13-22(29-25(26)28-21)23-15-32(31-30-23)14-19-8-5-9-20(27-19)24(33-2)17-10-11-17/h1,4-9,12-13,15,17,24H,10-11,14H2,2H3,(H2,26,28,29)
InChIKeyQWILSAUTGMWPJS-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.51
Rot. Bonds7

About 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine

4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine (PubChem CID 164986448) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
PubChem CID164986448
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(OC)C5CC5)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C25H23N7O/c1-3-16-6-4-7-18(12-16)21-13-22(29-25(26)28-21)23-15-32(31-30-23)14-19-8-5-9-20(27-19)24(33-2)17-10-11-17/h1,4-9,12-13,15,17,24H,10-11,14H2,2H3,(H2,26,28,29)
InChIKeyQWILSAUTGMWPJS-UHFFFAOYSA-N
XLogP3.51
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine (CID 164986448) is 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(OC)C5CC5)n4)nn3)nc(N)n2)c1.
What is the InChIKey of 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine?
The InChIKey is QWILSAUTGMWPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-3-16-6-4-7-18(12-16)21-13-22(29-25(26)28-21)23-15-32(31-30-23)14-19-8-5-9-20(27-19)24(33-2)17-10-11-17/h1,4-9,12-13,15,17,24H,10-11,14H2,2H3,(H2,26,28,29).
What are the key properties of 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine?
4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine has a molecular weight of 437.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164986448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).