N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide

C17H21F3N8O2S — CID 142425705

IUPACN,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide
SMILESN/N=C(\NN)c1cnc(NC(CNS(=O)C2CC2)c2ccc(OC(F)F)cc2F)nc1
InChIInChI=1S/C17H21F3N8O2S/c18-13-5-10(30-16(19)20)1-4-12(13)14(8-25-31(29)11-2-3-11)26-17-23-6-9(7-24-17)15(27-21)28-22/h1,4-7,11,14,16,25H,2-3,8,21-22H2,(H,27,28)(H,23,24,26)
InChIKeyWMMFAOHFDWRHCT-UHFFFAOYSA-N
MW458.47 g/mol
LogP0.87
Rot. Bonds10

About N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide

N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide (PubChem CID 142425705) has the molecular formula C17H21F3N8O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide
PubChem CID142425705
Molecular FormulaC17H21F3N8O2S
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC NameN,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide
SMILESN/N=C(\NN)c1cnc(NC(CNS(=O)C2CC2)c2ccc(OC(F)F)cc2F)nc1
InChIInChI=1S/C17H21F3N8O2S/c18-13-5-10(30-16(19)20)1-4-12(13)14(8-25-31(29)11-2-3-11)26-17-23-6-9(7-24-17)15(27-21)28-22/h1,4-7,11,14,16,25H,2-3,8,21-22H2,(H,27,28)(H,23,24,26)
InChIKeyWMMFAOHFDWRHCT-UHFFFAOYSA-N
XLogP0.87
TPSA152.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide?
The IUPAC name of N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide (CID 142425705) is N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide?
The canonical SMILES for N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide is N/N=C(\NN)c1cnc(NC(CNS(=O)C2CC2)c2ccc(OC(F)F)cc2F)nc1.
What is the InChIKey of N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide?
The InChIKey is WMMFAOHFDWRHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N8O2S/c18-13-5-10(30-16(19)20)1-4-12(13)14(8-25-31(29)11-2-3-11)26-17-23-6-9(7-24-17)15(27-21)28-22/h1,4-7,11,14,16,25H,2-3,8,21-22H2,(H,27,28)(H,23,24,26).
What are the key properties of N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide?
N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide has a molecular weight of 458.47 g/mol, XLogP of 0.87, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide is sourced from PubChem (CID 142425705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).