[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium

C22H21FN5O+ — CID 149412429

IUPAC[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium
SMILESC#[N+][C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3C(C)(C)F)cc(N)c2cn1
InChIInChI=1S/C22H20FN5O/c1-22(2,23)17-4-5-26-10-15(17)12-6-13-8-20(27-11-16(13)18(24)7-12)28-21(29)14-9-19(14)25-3/h3-8,10-11,14,19H,9H2,1-2H3,(H2-,24,27,28,29)/p+1/t14-,19-/m0/s1
InChIKeyHYMXRMQZTMSPMG-LIRRHRJNSA-O
MW390.44 g/mol
LogP4.37
Rot. Bonds4

About [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium

[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium (PubChem CID 149412429) has the molecular formula C22H21FN5O+ and a molecular weight of 390.44 g/mol. Its IUPAC name is [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium.

Molecular Properties

Compound Name[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium
PubChem CID149412429
Molecular FormulaC22H21FN5O+
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium
SMILESC#[N+][C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3C(C)(C)F)cc(N)c2cn1
InChIInChI=1S/C22H20FN5O/c1-22(2,23)17-4-5-26-10-15(17)12-6-13-8-20(27-11-16(13)18(24)7-12)28-21(29)14-9-19(14)25-3/h3-8,10-11,14,19H,9H2,1-2H3,(H2-,24,27,28,29)/p+1/t14-,19-/m0/s1
InChIKeyHYMXRMQZTMSPMG-LIRRHRJNSA-O
XLogP4.37
TPSA85.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343190
trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide
CID 163855752
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 142448054
6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine
CID 142447970
cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium?
The IUPAC name of [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium (CID 149412429) is [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium.
What is the SMILES notation for [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium?
The canonical SMILES for [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium is C#[N+][C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3C(C)(C)F)cc(N)c2cn1.
What is the InChIKey of [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium?
The InChIKey is HYMXRMQZTMSPMG-LIRRHRJNSA-O. The full InChI is InChI=1S/C22H20FN5O/c1-22(2,23)17-4-5-26-10-15(17)12-6-13-8-20(27-11-16(13)18(24)7-12)28-21(29)14-9-19(14)25-3/h3-8,10-11,14,19H,9H2,1-2H3,(H2-,24,27,28,29)/p+1/t14-,19-/m0/s1.
What are the key properties of [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium?
[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium has a molecular weight of 390.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium is sourced from PubChem (CID 149412429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).