N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide

C20H20IN5O3 — CID 67425437

IUPACN-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide
SMILESCC(COCI)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIInChI=1S/C20H20IN5O3/c1-14(12-28-13-21)25-19(27)18-20(24-11-10-23-18)29-16-7-5-15(6-8-16)26-17-4-2-3-9-22-17/h2-11,14H,12-13H2,1H3,(H,22,26)(H,25,27)
InChIKeyXPEXOMULODCXHA-UHFFFAOYSA-N
MW505.32 g/mol
LogP3.93
Rot. Bonds9

About N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide

N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide (PubChem CID 67425437) has the molecular formula C20H20IN5O3 and a molecular weight of 505.32 g/mol. Its IUPAC name is N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide
PubChem CID67425437
Molecular FormulaC20H20IN5O3
Molecular Weight505.32 g/mol
Exact Mass505.06
IUPAC NameN-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide
SMILESCC(COCI)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIInChI=1S/C20H20IN5O3/c1-14(12-28-13-21)25-19(27)18-20(24-11-10-23-18)29-16-7-5-15(6-8-16)26-17-4-2-3-9-22-17/h2-11,14H,12-13H2,1H3,(H,22,26)(H,25,27)
InChIKeyXPEXOMULODCXHA-UHFFFAOYSA-N
XLogP3.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide?
The IUPAC name of N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide (CID 67425437) is N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide is CC(COCI)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1.
What is the InChIKey of N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide?
The InChIKey is XPEXOMULODCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN5O3/c1-14(12-28-13-21)25-19(27)18-20(24-11-10-23-18)29-16-7-5-15(6-8-16)26-17-4-2-3-9-22-17/h2-11,14H,12-13H2,1H3,(H,22,26)(H,25,27).
What are the key properties of N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide?
N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide has a molecular weight of 505.32 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(iodomethoxy)propan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 67425437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).