2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide

C21H25FN6O — CID 144752579

IUPAC2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide
SMILESC=C1c2c(F)cccc2C=C(CC)N1C1CC1.CNC(=O)c1cnc(N)nc1N
InChIInChI=1S/C15H16FN.C6H9N5O/c1-3-12-9-11-5-4-6-14(16)15(11)10(2)17(12)13-7-8-13;1-9-5(12)3-2-10-6(8)11-4(3)7/h4-6,9,13H,2-3,7-8H2,1H3;2H,1H3,(H,9,12)(H4,7,8,10,11)
InChIKeyLODDNYQGVFEBNP-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.03
Rot. Bonds3

About 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide

2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide (PubChem CID 144752579) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide
PubChem CID144752579
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide
SMILESC=C1c2c(F)cccc2C=C(CC)N1C1CC1.CNC(=O)c1cnc(N)nc1N
InChIInChI=1S/C15H16FN.C6H9N5O/c1-3-12-9-11-5-4-6-14(16)15(11)10(2)17(12)13-7-8-13;1-9-5(12)3-2-10-6(8)11-4(3)7/h4-6,9,13H,2-3,7-8H2,1H3;2H,1H3,(H,9,12)(H4,7,8,10,11)
InChIKeyLODDNYQGVFEBNP-UHFFFAOYSA-N
XLogP3.03
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide (CID 144752579) is 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide is C=C1c2c(F)cccc2C=C(CC)N1C1CC1.CNC(=O)c1cnc(N)nc1N.
What is the InChIKey of 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide?
The InChIKey is LODDNYQGVFEBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN.C6H9N5O/c1-3-12-9-11-5-4-6-14(16)15(11)10(2)17(12)13-7-8-13;1-9-5(12)3-2-10-6(8)11-4(3)7/h4-6,9,13H,2-3,7-8H2,1H3;2H,1H3,(H,9,12)(H4,7,8,10,11).
What are the key properties of 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide?
2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 144752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).