(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide

C19H22FN7O — CID 71184832

IUPAC(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide
SMILESC/C=C\[C@H](C)[C@@H](CNc1nc(Nc2cccc(F)c2)nc2nc[nH]c12)C(N)=O
InChIInChI=1S/C19H22FN7O/c1-3-5-11(2)14(16(21)28)9-22-17-15-18(24-10-23-15)27-19(26-17)25-13-7-4-6-12(20)8-13/h3-8,10-11,14H,9H2,1-2H3,(H2,21,28)(H3,22,23,24,25,26,27)/b5-3-/t11-,14+/m0/s1
InChIKeySWYRVLJYRLDHOJ-GXCJQXLXSA-N
MW383.43 g/mol
LogP2.96
Rot. Bonds8

About (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide

(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide (PubChem CID 71184832) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide.

Molecular Properties

Compound Name(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide
PubChem CID71184832
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide
SMILESC/C=C\[C@H](C)[C@@H](CNc1nc(Nc2cccc(F)c2)nc2nc[nH]c12)C(N)=O
InChIInChI=1S/C19H22FN7O/c1-3-5-11(2)14(16(21)28)9-22-17-15-18(24-10-23-15)27-19(26-17)25-13-7-4-6-12(20)8-13/h3-8,10-11,14H,9H2,1-2H3,(H2,21,28)(H3,22,23,24,25,26,27)/b5-3-/t11-,14+/m0/s1
InChIKeySWYRVLJYRLDHOJ-GXCJQXLXSA-N
XLogP2.96
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404
N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240739
2-hydroxy-3-[[2-(propylamino)-7H-purin-6-yl]amino]propanamide
CID 106179008
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
3-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]butanamide
CID 106347511
2-N-ethyl-6-N-(3-iodophenyl)-7H-purine-2,6-diamine
CID 114783438
2-N-(2-methoxypropyl)-6-N-phenyl-7H-purine-2,6-diamine
CID 167822982
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
CID 10295556
2-N-[3-(dimethylamino)phenyl]-7H-purine-2,6-diamine
CID 117084265
N-[3-[[6-[[3-(dimethylamino)phenyl]methylamino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240608
2-methyl-3-[[2-(methylamino)-7H-purin-6-yl]amino]propan-1-ol
CID 114785428

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide?
The IUPAC name of (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide (CID 71184832) is (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide.
What is the SMILES notation for (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide?
The canonical SMILES for (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide is C/C=C\[C@H](C)[C@@H](CNc1nc(Nc2cccc(F)c2)nc2nc[nH]c12)C(N)=O.
What is the InChIKey of (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide?
The InChIKey is SWYRVLJYRLDHOJ-GXCJQXLXSA-N. The full InChI is InChI=1S/C19H22FN7O/c1-3-5-11(2)14(16(21)28)9-22-17-15-18(24-10-23-15)27-19(26-17)25-13-7-4-6-12(20)8-13/h3-8,10-11,14H,9H2,1-2H3,(H2,21,28)(H3,22,23,24,25,26,27)/b5-3-/t11-,14+/m0/s1.
What are the key properties of (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide?
(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide has a molecular weight of 383.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide is sourced from PubChem (CID 71184832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).