2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine

C17H21FN6O4S — CID 139462966

IUPAC2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine
SMILESCc1ccc(C(=O)NN/C(=N\C2CC2)NS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)o1
InChIInChI=1S/C17H21FN6O4S/c1-10-3-6-14(28-10)16(25)22-23-17(21-13-4-5-13)24-29(26,27)11(2)7-15-19-8-12(18)9-20-15/h3,6,8-9,11,13H,4-5,7H2,1-2H3,(H,22,25)(H2,21,23,24)/t11-/m0/s1
InChIKeyLRTSKYMALZHOSF-NSHDSACASA-N
MW424.46 g/mol
LogP0.82
Rot. Bonds6

About 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine

2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine (PubChem CID 139462966) has the molecular formula C17H21FN6O4S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine
PubChem CID139462966
Molecular FormulaC17H21FN6O4S
Molecular Weight424.46 g/mol
Exact Mass424.13
IUPAC Name2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine
SMILESCc1ccc(C(=O)NN/C(=N\C2CC2)NS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)o1
InChIInChI=1S/C17H21FN6O4S/c1-10-3-6-14(28-10)16(25)22-23-17(21-13-4-5-13)24-29(26,27)11(2)7-15-19-8-12(18)9-20-15/h3,6,8-9,11,13H,4-5,7H2,1-2H3,(H,22,25)(H2,21,23,24)/t11-/m0/s1
InChIKeyLRTSKYMALZHOSF-NSHDSACASA-N
XLogP0.82
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine?
The IUPAC name of 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine (CID 139462966) is 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine.
What is the SMILES notation for 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine?
The canonical SMILES for 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine is Cc1ccc(C(=O)NN/C(=N\C2CC2)NS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)o1.
What is the InChIKey of 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine?
The InChIKey is LRTSKYMALZHOSF-NSHDSACASA-N. The full InChI is InChI=1S/C17H21FN6O4S/c1-10-3-6-14(28-10)16(25)22-23-17(21-13-4-5-13)24-29(26,27)11(2)7-15-19-8-12(18)9-20-15/h3,6,8-9,11,13H,4-5,7H2,1-2H3,(H,22,25)(H2,21,23,24)/t11-/m0/s1.
What are the key properties of 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine?
2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine has a molecular weight of 424.46 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(5-methylfuran-2-carbonyl)amino]guanidine is sourced from PubChem (CID 139462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).