N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide

C17H22F2N8O — CID 123379411

IUPACN-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide
SMILESC=N/C(=N\C1CC(F)(F)C1)N/C(=N\C)Nc1ncc(CC2CC2)c(NC=O)n1
InChIInChI=1S/C17H22F2N8O/c1-20-14(24-12-6-17(18,19)7-12)26-15(21-2)27-16-22-8-11(5-10-3-4-10)13(25-16)23-9-28/h8-10,12H,1,3-7H2,2H3,(H3,21,22,23,24,25,26,27,28)
InChIKeyZOOATJZNABNXHR-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.84
Rot. Bonds6

About N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide

N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide (PubChem CID 123379411) has the molecular formula C17H22F2N8O and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide
PubChem CID123379411
Molecular FormulaC17H22F2N8O
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC NameN-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide
SMILESC=N/C(=N\C1CC(F)(F)C1)N/C(=N\C)Nc1ncc(CC2CC2)c(NC=O)n1
InChIInChI=1S/C17H22F2N8O/c1-20-14(24-12-6-17(18,19)7-12)26-15(21-2)27-16-22-8-11(5-10-3-4-10)13(25-16)23-9-28/h8-10,12H,1,3-7H2,2H3,(H3,21,22,23,24,25,26,27,28)
InChIKeyZOOATJZNABNXHR-UHFFFAOYSA-N
XLogP1.84
TPSA116.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine
CID 144816548
N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
CID 156341176
N-ethyl-4,4,4-trifluoro-1-(2-methoxypyrimidin-5-yl)butan-1-amine
CID 112747543
N-[3-[2-[2-chloro-4-(propylamino)pyrimidin-5-yl]ethyl]cyclobutyl]formamide
CID 132197900
N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-N-cyclobutylformamide
CID 170944208
N-[2-amino-5-(1-methylcyclopropyl)pyrimidin-4-yl]-N-heptan-4-ylformamide
CID 172273676

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide?
The IUPAC name of N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide (CID 123379411) is N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide.
What is the SMILES notation for N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide?
The canonical SMILES for N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide is C=N/C(=N\C1CC(F)(F)C1)N/C(=N\C)Nc1ncc(CC2CC2)c(NC=O)n1.
What is the InChIKey of N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide?
The InChIKey is ZOOATJZNABNXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N8O/c1-20-14(24-12-6-17(18,19)7-12)26-15(21-2)27-16-22-8-11(5-10-3-4-10)13(25-16)23-9-28/h8-10,12H,1,3-7H2,2H3,(H3,21,22,23,24,25,26,27,28).
What are the key properties of N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide?
N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide has a molecular weight of 392.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide is sourced from PubChem (CID 123379411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).