4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide

C23H23F2N7O3Se — CID 177342540

IUPAC4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2cnc(NCC(C)(C)O)nc2[se]1
InChIInChI=1S/C23H23F2N7O3Se/c1-11-5-12(13-6-15(18(24)25)27-9-17(13)35-4)14(7-26-11)19(33)31-22-30-16-8-28-21(32-20(16)36-22)29-10-23(2,3)34/h5-9,18,34H,10H2,1-4H3,(H,28,29,32)(H,30,31,33)
InChIKeyAYFFNMSRJVFKBJ-UHFFFAOYSA-N
MW562.44 g/mol
LogP3.23
Rot. Bonds8

About 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 177342540) has the molecular formula C23H23F2N7O3Se and a molecular weight of 562.44 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID177342540
Molecular FormulaC23H23F2N7O3Se
Molecular Weight562.44 g/mol
Exact Mass563.10
IUPAC Name4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2cnc(NCC(C)(C)O)nc2[se]1
InChIInChI=1S/C23H23F2N7O3Se/c1-11-5-12(13-6-15(18(24)25)27-9-17(13)35-4)14(7-26-11)19(33)31-22-30-16-8-28-21(32-20(16)36-22)29-10-23(2,3)34/h5-9,18,34H,10H2,1-4H3,(H,28,29,32)(H,30,31,33)
InChIKeyAYFFNMSRJVFKBJ-UHFFFAOYSA-N
XLogP3.23
TPSA135.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide (CID 177342540) is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C)ncc1C(=O)Nc1nc2cnc(NCC(C)(C)O)nc2[se]1.
What is the InChIKey of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is AYFFNMSRJVFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3Se/c1-11-5-12(13-6-15(18(24)25)27-9-17(13)35-4)14(7-26-11)19(33)31-22-30-16-8-28-21(32-20(16)36-22)29-10-23(2,3)34/h5-9,18,34H,10H2,1-4H3,(H,28,29,32)(H,30,31,33).
What are the key properties of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide?
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 562.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 177342540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).