4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine

C26H29N5O3 — CID 155451147

IUPAC4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine
SMILES[H]/N=C1\OC(C)(C)c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc21
InChIInChI=1S/C26H29N5O3/c1-26(2)21-13-17(3-6-20(21)25(27)34-26)29-23-14-19(7-10-28-23)33-22-15-31(18-4-5-18)30-24(22)16-8-11-32-12-9-16/h3,6-7,10,13-16,18,27H,4-5,8-9,11-12H2,1-2H3,(H,28,29)/b27-25-
InChIKeyYOJYZPXJUWOVKR-RFBIWTDZSA-N
MW459.55 g/mol
LogP5.63
Rot. Bonds6

About 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine

4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine (PubChem CID 155451147) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine
PubChem CID155451147
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine
SMILES[H]/N=C1\OC(C)(C)c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc21
InChIInChI=1S/C26H29N5O3/c1-26(2)21-13-17(3-6-20(21)25(27)34-26)29-23-14-19(7-10-28-23)33-22-15-31(18-4-5-18)30-24(22)16-8-11-32-12-9-16/h3,6-7,10,13-16,18,27H,4-5,8-9,11-12H2,1-2H3,(H,28,29)/b27-25-
InChIKeyYOJYZPXJUWOVKR-RFBIWTDZSA-N
XLogP5.63
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine?
The IUPAC name of 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine (CID 155451147) is 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine.
What is the SMILES notation for 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine?
The canonical SMILES for 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine is [H]/N=C1\OC(C)(C)c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc21.
What is the InChIKey of 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine?
The InChIKey is YOJYZPXJUWOVKR-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2)21-13-17(3-6-20(21)25(27)34-26)29-23-14-19(7-10-28-23)33-22-15-31(18-4-5-18)30-24(22)16-8-11-32-12-9-16/h3,6-7,10,13-16,18,27H,4-5,8-9,11-12H2,1-2H3,(H,28,29)/b27-25-.
What are the key properties of 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine?
4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine has a molecular weight of 459.55 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine is sourced from PubChem (CID 155451147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).