4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine

C24H26N6O — CID 91801106

IUPAC4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
SMILES[C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CC1
InChIInChI=1S/C24H26N6O/c1-25-21-14-18(4-5-22(21)31-16-17-2-3-17)19-6-12-27-24(15-19)28-23-9-13-30(29-23)20-7-10-26-11-8-20/h4-6,9,12-15,17,20,26H,2-3,7-8,10-11,16H2,(H,27,28,29)
InChIKeyIWILCSQODDAQDC-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.95
Rot. Bonds7

About 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine

4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine (PubChem CID 91801106) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
PubChem CID91801106
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
SMILES[C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CC1
InChIInChI=1S/C24H26N6O/c1-25-21-14-18(4-5-22(21)31-16-17-2-3-17)19-6-12-27-24(15-19)28-23-9-13-30(29-23)20-7-10-26-11-8-20/h4-6,9,12-15,17,20,26H,2-3,7-8,10-11,16H2,(H,27,28,29)
InChIKeyIWILCSQODDAQDC-UHFFFAOYSA-N
XLogP4.95
TPSA68.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine (CID 91801106) is 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine is [C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CC1.
What is the InChIKey of 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is IWILCSQODDAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-25-21-14-18(4-5-22(21)31-16-17-2-3-17)19-6-12-27-24(15-19)28-23-9-13-30(29-23)20-7-10-26-11-8-20/h4-6,9,12-15,17,20,26H,2-3,7-8,10-11,16H2,(H,27,28,29).
What are the key properties of 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 414.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 91801106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).