N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide

C23H27FN8O — CID 171652991

IUPACN'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide
SMILESCc1cc(F)cc2c(/N=C(\N)C3CCC(C)N(C(=O)c4cc(C5CC5)[nH]n4)C3)nc(N)nc12
InChIInChI=1S/C23H27FN8O/c1-11-7-15(24)8-16-19(11)27-23(26)29-21(16)28-20(25)14-4-3-12(2)32(10-14)22(33)18-9-17(30-31-18)13-5-6-13/h7-9,12-14H,3-6,10H2,1-2H3,(H,30,31)(H4,25,26,27,28,29)
InChIKeySZQNHCQTMMPXRT-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.19
Rot. Bonds4

About N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide

N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide (PubChem CID 171652991) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide
PubChem CID171652991
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC NameN'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide
SMILESCc1cc(F)cc2c(/N=C(\N)C3CCC(C)N(C(=O)c4cc(C5CC5)[nH]n4)C3)nc(N)nc12
InChIInChI=1S/C23H27FN8O/c1-11-7-15(24)8-16-19(11)27-23(26)29-21(16)28-20(25)14-4-3-12(2)32(10-14)22(33)18-9-17(30-31-18)13-5-6-13/h7-9,12-14H,3-6,10H2,1-2H3,(H,30,31)(H4,25,26,27,28,29)
InChIKeySZQNHCQTMMPXRT-UHFFFAOYSA-N
XLogP3.19
TPSA139.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide?
The IUPAC name of N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide (CID 171652991) is N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide.
What is the SMILES notation for N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide?
The canonical SMILES for N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide is Cc1cc(F)cc2c(/N=C(\N)C3CCC(C)N(C(=O)c4cc(C5CC5)[nH]n4)C3)nc(N)nc12.
What is the InChIKey of N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide?
The InChIKey is SZQNHCQTMMPXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-11-7-15(24)8-16-19(11)27-23(26)29-21(16)28-20(25)14-4-3-12(2)32(10-14)22(33)18-9-17(30-31-18)13-5-6-13/h7-9,12-14H,3-6,10H2,1-2H3,(H,30,31)(H4,25,26,27,28,29).
What are the key properties of N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide?
N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide has a molecular weight of 450.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-6-fluoro-8-methylquinazolin-4-yl)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-methylpiperidine-3-carboximidamide is sourced from PubChem (CID 171652991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).