[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite

C26H36N5O4P — CID 144722595

IUPAC[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
SMILESCCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1C
InChIInChI=1S/C26H36N5O4P/c1-3-18-5-4-17(10-16(18)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(33)34/h4-5,10,13,19-22,33-34H,3,6-9,11-12,14-15H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyFYNOYHPXTXHWMH-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.68
Rot. Bonds9

About [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite

[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite (PubChem CID 144722595) has the molecular formula C26H36N5O4P and a molecular weight of 513.58 g/mol. Its IUPAC name is [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
PubChem CID144722595
Molecular FormulaC26H36N5O4P
Molecular Weight513.58 g/mol
Exact Mass513.25
IUPAC Name[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
SMILESCCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1C
InChIInChI=1S/C26H36N5O4P/c1-3-18-5-4-17(10-16(18)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(33)34/h4-5,10,13,19-22,33-34H,3,6-9,11-12,14-15H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyFYNOYHPXTXHWMH-UHFFFAOYSA-N
XLogP3.68
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?
The IUPAC name of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite (CID 144722595) is [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite.
What is the SMILES notation for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?
The canonical SMILES for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite is CCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(O)O)CC2)cc1C.
What is the InChIKey of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?
The InChIKey is FYNOYHPXTXHWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O4P/c1-3-18-5-4-17(10-16(18)2)12-27-24-23(13-28-26(30-24)31-14-19-11-20(19)15-31)25(32)29-21-6-8-22(9-7-21)35-36(33)34/h4-5,10,13,19-22,33-34H,3,6-9,11-12,14-15H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite?
[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite has a molecular weight of 513.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite is sourced from PubChem (CID 144722595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).